N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide

C31H27Cl2N3O4S — CID 166346468

IUPACN-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide
SMILESCC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C31H27Cl2N3O4S/c1-21(37)35-18-17-28(24-11-5-7-13-29(24)35)34-31(38)25-19-23(15-16-26(25)32)41(39,40)36(20-22-9-3-2-4-10-22)30-14-8-6-12-27(30)33/h2-16,19,28H,17-18,20H2,1H3,(H,34,38)
InChIKeySEAHFLYYICBPEN-UHFFFAOYSA-N
MW608.55 g/mol
LogP6.62
Rot. Bonds7

About N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide

N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide (PubChem CID 166346468) has the molecular formula C31H27Cl2N3O4S and a molecular weight of 608.55 g/mol. Its IUPAC name is N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide
PubChem CID166346468
Molecular FormulaC31H27Cl2N3O4S
Molecular Weight608.55 g/mol
Exact Mass607.11
IUPAC NameN-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide
SMILESCC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C31H27Cl2N3O4S/c1-21(37)35-18-17-28(24-11-5-7-13-29(24)35)34-31(38)25-19-23(15-16-26(25)32)41(39,40)36(20-22-9-3-2-4-10-22)30-14-8-6-12-27(30)33/h2-16,19,28H,17-18,20H2,1H3,(H,34,38)
InChIKeySEAHFLYYICBPEN-UHFFFAOYSA-N
XLogP6.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 3879149
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(cyclopropylmethyl)benzamide
CID 30752481
N-benzyl-4-chloro-N-(2-chlorophenyl)-3-[3-(1H-indol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 166352880
5-[benzyl(methyl)sulfamoyl]-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-chlorobenzamide
CID 41013038
N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 166353479
2-chloro-N-(2,3-dihydro-1H-inden-1-yl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55456823
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-(dimethylsulfamoyl)benzamide
CID 18115177
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-cyclopentylbenzamide
CID 1108722
N-benzyl-N-(2-chlorophenyl)-3-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 17438653
N-benzyl-4-chloro-N-(2-chlorophenyl)-3-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl)benzenesulfonamide
CID 166346484
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
CID 166345714
2-chloro-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4235471

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide?
The IUPAC name of N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide (CID 166346468) is N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide.
What is the SMILES notation for N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide?
The canonical SMILES for N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide is CC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)ccc2Cl)c2ccccc21.
What is the InChIKey of N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide?
The InChIKey is SEAHFLYYICBPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O4S/c1-21(37)35-18-17-28(24-11-5-7-13-29(24)35)34-31(38)25-19-23(15-16-26(25)32)41(39,40)36(20-22-9-3-2-4-10-22)30-14-8-6-12-27(30)33/h2-16,19,28H,17-18,20H2,1H3,(H,34,38).
What are the key properties of N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide?
N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide has a molecular weight of 608.55 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-chlorobenzamide is sourced from PubChem (CID 166346468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).