(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C128H125Br7N12O18S6 — CID 159655190

IUPAC(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Br)cccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.O=C(/C=C/c1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/2C24H21BrN2O3S.C20H20Br2N2O3S.3C20H21BrN2O3S/c25-20-10-7-18(8-11-20)9-16-24(28)26-21-12-14-22(15-13-21)31(29,30)27-17-3-5-19-4-1-2-6-23(19)27;25-21-8-5-18(6-9-21)7-14-24(28)26-22-10-12-23(13-11-22)31(29,30)27-16-15-19-3-1-2-4-20(19)17-27;21-18-5-4-6-19(22)17(18)11-12-20(25)23-15-7-9-16(10-8-15)28(26,27)24-13-2-1-3-14-24;21-19-7-3-2-6-16(19)8-13-20(24)22-17-9-11-18(12-10-17)27(25,26)23-14-4-1-5-15-23;21-17-7-4-16(5-8-17)6-13-20(24)22-18-9-11-19(12-10-18)27(25,26)23-14-2-1-3-15-23;21-17-6-4-5-16(15-17)7-12-20(24)22-18-8-10-19(11-9-18)27(25,26)23-13-2-1-3-14-23/h1-2,4,6-16H,3,5,17H2,(H,26,28);1-14H,15-17H2,(H,26,28);4-12H,1-3,13-14H2,(H,23,25);2-3,6-13H,1,4-5,14-15H2,(H,22,24);4-13H,1-3,14-15H2,(H,22,24);4-12,15H,1-3,13-14H2,(H,22,24)/b16-9+;14-7+;12-11+;13-8+;13-6+;12-7+
InChIKeyMSBTVRDLOMXFLH-ABVOKTQTSA-N
MW2871.20 g/mol
LogP27.96
Rot. Bonds30

About (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 159655190) has the molecular formula C128H125Br7N12O18S6 and a molecular weight of 2871.20 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID159655190
Molecular FormulaC128H125Br7N12O18S6
Molecular Weight2871.20 g/mol
Exact Mass2862.18
IUPAC Name(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Br)cccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.O=C(/C=C/c1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/2C24H21BrN2O3S.C20H20Br2N2O3S.3C20H21BrN2O3S/c25-20-10-7-18(8-11-20)9-16-24(28)26-21-12-14-22(15-13-21)31(29,30)27-17-3-5-19-4-1-2-6-23(19)27;25-21-8-5-18(6-9-21)7-14-24(28)26-22-10-12-23(13-11-22)31(29,30)27-16-15-19-3-1-2-4-20(19)17-27;21-18-5-4-6-19(22)17(18)11-12-20(25)23-15-7-9-16(10-8-15)28(26,27)24-13-2-1-3-14-24;21-19-7-3-2-6-16(19)8-13-20(24)22-17-9-11-18(12-10-17)27(25,26)23-14-4-1-5-15-23;21-17-7-4-16(5-8-17)6-13-20(24)22-18-9-11-19(12-10-18)27(25,26)23-14-2-1-3-15-23;21-17-6-4-5-16(15-17)7-12-20(24)22-18-8-10-19(11-9-18)27(25,26)23-13-2-1-3-14-23/h1-2,4,6-16H,3,5,17H2,(H,26,28);1-14H,15-17H2,(H,26,28);4-12H,1-3,13-14H2,(H,23,25);2-3,6-13H,1,4-5,14-15H2,(H,22,24);4-13H,1-3,14-15H2,(H,22,24);4-12,15H,1-3,13-14H2,(H,22,24)/b16-9+;14-7+;12-11+;13-8+;13-6+;12-7+
InChIKeyMSBTVRDLOMXFLH-ABVOKTQTSA-N
XLogP27.96
TPSA398.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002871.20
LogP ≤ 527.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(4-bromophenyl)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 137433207
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 73382048
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 159655190) is (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1c(Br)cccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.O=C(/C=C/c1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.O=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is MSBTVRDLOMXFLH-ABVOKTQTSA-N. The full InChI is InChI=1S/2C24H21BrN2O3S.C20H20Br2N2O3S.3C20H21BrN2O3S/c25-20-10-7-18(8-11-20)9-16-24(28)26-21-12-14-22(15-13-21)31(29,30)27-17-3-5-19-4-1-2-6-23(19)27;25-21-8-5-18(6-9-21)7-14-24(28)26-22-10-12-23(13-11-22)31(29,30)27-16-15-19-3-1-2-4-20(19)17-27;21-18-5-4-6-19(22)17(18)11-12-20(25)23-15-7-9-16(10-8-15)28(26,27)24-13-2-1-3-14-24;21-19-7-3-2-6-16(19)8-13-20(24)22-17-9-11-18(12-10-17)27(25,26)23-14-4-1-5-15-23;21-17-7-4-16(5-8-17)6-13-20(24)22-18-9-11-19(12-10-18)27(25,26)23-14-2-1-3-15-23;21-17-6-4-5-16(15-17)7-12-20(24)22-18-8-10-19(11-9-18)27(25,26)23-13-2-1-3-14-23/h1-2,4,6-16H,3,5,17H2,(H,26,28);1-14H,15-17H2,(H,26,28);4-12H,1-3,13-14H2,(H,23,25);2-3,6-13H,1,4-5,14-15H2,(H,22,24);4-13H,1-3,14-15H2,(H,22,24);4-12,15H,1-3,13-14H2,(H,22,24)/b16-9+;14-7+;12-11+;13-8+;13-6+;12-7+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 2871.20 g/mol, XLogP of 27.96, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(4-bromophenyl)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]prop-2-enamide;(E)-3-(2-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(3-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(4-bromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide;(E)-3-(2,6-dibromophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 159655190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).