(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride

C95H100Br6Cl2N4O9S3 — CID 160815228

IUPAC(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride
SMILESC.C.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)/C=C/c4ccccc4)cc32)cc1Br.Cc1ccc(COc2cc3c(cc2N)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cc1ccc(COc2cc3c(cc2NS(=O)(=O)/C=C/c2ccccc2)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cl.O=S(=O)(Cl)/C=C/c1ccccc1
InChIInChI=1S/C34H33Br2NO3S.C26H27Br2NO.C25H24Br2N2O3S.C8H7ClO2S.2CH4.ClH/c1-23-11-13-26(14-12-23)22-40-34-20-29-10-6-9-28(17-27-18-31(35)24(2)32(36)19-27)30(29)21-33(34)37-41(38,39)16-15-25-7-4-3-5-8-25;1-16-6-8-18(9-7-16)15-30-26-13-21-5-3-4-20(22(21)14-25(26)29)10-19-11-23(27)17(2)24(28)12-19;1-16-21(26)11-18(12-22(16)27)13-23-20-15-24(25(30)14-19(20)7-9-28-23)29-33(31,32)10-8-17-5-3-2-4-6-17;9-12(10,11)7-6-8-4-2-1-3-5-8;;;/h3-5,7-8,11-16,18-21,28,37H,6,9-10,17,22H2,1-2H3;6-9,11-14,20H,3-5,10,15,29H2,1-2H3;2-6,8,10-12,14-15,23,28-30H,7,9,13H2,1H3;1-7H;2*1H4;1H/b16-15+;;10-8+;7-6+;;;
InChIKeyPCZPAOHHTQCIDU-BPHRBJMPSA-N
MW2088.39 g/mol
LogP27.12
Rot. Bonds22

About (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride

(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride (PubChem CID 160815228) has the molecular formula C95H100Br6Cl2N4O9S3 and a molecular weight of 2088.39 g/mol. Its IUPAC name is (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride
PubChem CID160815228
Molecular FormulaC95H100Br6Cl2N4O9S3
Molecular Weight2088.39 g/mol
Exact Mass2080.11
IUPAC Name(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride
SMILESC.C.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)/C=C/c4ccccc4)cc32)cc1Br.Cc1ccc(COc2cc3c(cc2N)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cc1ccc(COc2cc3c(cc2NS(=O)(=O)/C=C/c2ccccc2)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cl.O=S(=O)(Cl)/C=C/c1ccccc1
InChIInChI=1S/C34H33Br2NO3S.C26H27Br2NO.C25H24Br2N2O3S.C8H7ClO2S.2CH4.ClH/c1-23-11-13-26(14-12-23)22-40-34-20-29-10-6-9-28(17-27-18-31(35)24(2)32(36)19-27)30(29)21-33(34)37-41(38,39)16-15-25-7-4-3-5-8-25;1-16-6-8-18(9-7-16)15-30-26-13-21-5-3-4-20(22(21)14-25(26)29)10-19-11-23(27)17(2)24(28)12-19;1-16-21(26)11-18(12-22(16)27)13-23-20-15-24(25(30)14-19(20)7-9-28-23)29-33(31,32)10-8-17-5-3-2-4-6-17;9-12(10,11)7-6-8-4-2-1-3-5-8;;;/h3-5,7-8,11-16,18-21,28,37H,6,9-10,17,22H2,1-2H3;6-9,11-14,20H,3-5,10,15,29H2,1-2H3;2-6,8,10-12,14-15,23,28-30H,7,9,13H2,1H3;1-7H;2*1H4;1H/b16-15+;;10-8+;7-6+;;;
InChIKeyPCZPAOHHTQCIDU-BPHRBJMPSA-N
XLogP27.12
TPSA203.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.39
LogP ≤ 527.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride?
The IUPAC name of (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride (CID 160815228) is (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride.
What is the SMILES notation for (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride?
The canonical SMILES for (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride is C.C.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)/C=C/c4ccccc4)cc32)cc1Br.Cc1ccc(COc2cc3c(cc2N)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cc1ccc(COc2cc3c(cc2NS(=O)(=O)/C=C/c2ccccc2)C(Cc2cc(Br)c(C)c(Br)c2)CCC3)cc1.Cl.O=S(=O)(Cl)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride?
The InChIKey is PCZPAOHHTQCIDU-BPHRBJMPSA-N. The full InChI is InChI=1S/C34H33Br2NO3S.C26H27Br2NO.C25H24Br2N2O3S.C8H7ClO2S.2CH4.ClH/c1-23-11-13-26(14-12-23)22-40-34-20-29-10-6-9-28(17-27-18-31(35)24(2)32(36)19-27)30(29)21-33(34)37-41(38,39)16-15-25-7-4-3-5-8-25;1-16-6-8-18(9-7-16)15-30-26-13-21-5-3-4-20(22(21)14-25(26)29)10-19-11-23(27)17(2)24(28)12-19;1-16-21(26)11-18(12-22(16)27)13-23-20-15-24(25(30)14-19(20)7-9-28-23)29-33(31,32)10-8-17-5-3-2-4-6-17;9-12(10,11)7-6-8-4-2-1-3-5-8;;;/h3-5,7-8,11-16,18-21,28,37H,6,9-10,17,22H2,1-2H3;6-9,11-14,20H,3-5,10,15,29H2,1-2H3;2-6,8,10-12,14-15,23,28-30H,7,9,13H2,1H3;1-7H;2*1H4;1H/b16-15+;;10-8+;7-6+;;;.
What are the key properties of (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride?
(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride has a molecular weight of 2088.39 g/mol, XLogP of 27.12, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 160815228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).