N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C35H28Cl2N2O3S — CID 166353479

IUPACN-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)ccc1Cl)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C35H28Cl2N2O3S/c36-32-18-17-30(43(41,42)39(23-25-9-3-1-4-10-25)34-14-8-7-13-33(34)37)22-31(32)35(40)38-20-19-27-15-16-28(21-29(27)24-38)26-11-5-2-6-12-26/h1-18,21-22H,19-20,23-24H2
InChIKeyVTEGMJZKJAZGEV-UHFFFAOYSA-N
MW627.59 g/mol
LogP8.25
Rot. Bonds7

About N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 166353479) has the molecular formula C35H28Cl2N2O3S and a molecular weight of 627.59 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID166353479
Molecular FormulaC35H28Cl2N2O3S
Molecular Weight627.59 g/mol
Exact Mass626.12
IUPAC NameN-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)ccc1Cl)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C35H28Cl2N2O3S/c36-32-18-17-30(43(41,42)39(23-25-9-3-1-4-10-25)34-14-8-7-13-33(34)37)22-31(32)35(40)38-20-19-27-15-16-28(21-29(27)24-38)26-11-5-2-6-12-26/h1-18,21-22H,19-20,23-24H2
InChIKeyVTEGMJZKJAZGEV-UHFFFAOYSA-N
XLogP8.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl)benzenesulfonamide
CID 166346484
N-benzyl-N-(2-chlorophenyl)-3-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 17438653
N-benzyl-4-chloro-N-(2-chlorophenyl)-3-[3-(1H-indol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 166352880
N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide
CID 166346468
N-benzyl-4-chloro-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24540046
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(cyclopropylmethyl)benzamide
CID 30752481
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
N-[(4-chlorophenyl)methyl]-4-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1000666
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 2538961

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 166353479) is N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is O=C(c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)ccc1Cl)N1CCc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is VTEGMJZKJAZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2N2O3S/c36-32-18-17-30(43(41,42)39(23-25-9-3-1-4-10-25)34-14-8-7-13-33(34)37)22-31(32)35(40)38-20-19-27-15-16-28(21-29(27)24-38)26-11-5-2-6-12-26/h1-18,21-22H,19-20,23-24H2.
What are the key properties of N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 627.59 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 166353479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).