(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide

C27H30N4O3S — CID 25332251

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-20-19-22(21(2)31(20)24-9-5-3-6-10-24)12-17-27(32)29-23-13-15-25(16-14-23)35(33,34)30-26-11-7-4-8-18-28-26/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3,(H,28,30)(H,29,32)/b17-12+
InChIKeyTWWJJTXIUSHKAE-SFQUDFHCSA-N
MW490.63 g/mol
LogP5.00
Rot. Bonds6

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 25332251) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID25332251
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-20-19-22(21(2)31(20)24-9-5-3-6-10-24)12-17-27(32)29-23-13-15-25(16-14-23)35(33,34)30-26-11-7-4-8-18-28-26/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3,(H,28,30)(H,29,32)/b17-12+
InChIKeyTWWJJTXIUSHKAE-SFQUDFHCSA-N
XLogP5.00
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365
N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
CID 18230757
(E)-N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55566812
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 55605707
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
CID 33315687
1-(2-fluorophenyl)-5-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 33495801
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide (CID 25332251) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide is Cc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is TWWJJTXIUSHKAE-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-20-19-22(21(2)31(20)24-9-5-3-6-10-24)12-17-27(32)29-23-13-15-25(16-14-23)35(33,34)30-26-11-7-4-8-18-28-26/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3,(H,28,30)(H,29,32)/b17-12+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 490.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 25332251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).