N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C24H21ClN2O4S — CID 16552776

IUPACN-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)c1
InChIInChI=1S/C24H21ClN2O4S/c1-16(28)18-7-4-8-20(13-18)26-24(29)22-14-21(9-10-23(22)25)32(30,31)27-12-11-17-5-2-3-6-19(17)15-27/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)
InChIKeySHUKNSVRPSAVLO-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.54
Rot. Bonds5

About N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 16552776) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID16552776
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC NameN-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)c1
InChIInChI=1S/C24H21ClN2O4S/c1-16(28)18-7-4-8-20(13-18)26-24(29)22-14-21(9-10-23(22)25)32(30,31)27-12-11-17-5-2-3-6-19(17)15-27/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)
InChIKeySHUKNSVRPSAVLO-UHFFFAOYSA-N
XLogP4.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 16553055
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 16552776) is N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is SHUKNSVRPSAVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-16(28)18-7-4-8-20(13-18)26-24(29)22-14-21(9-10-23(22)25)32(30,31)27-12-11-17-5-2-3-6-19(17)15-27/h2-10,13-14H,11-12,15H2,1H3,(H,26,29).
What are the key properties of N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 468.96 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 16552776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).