(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H27N3O4S — CID 41130690

IUPAC(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CCCC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16(27)24-20-10-12-21(13-11-20)31(29,30)26-15-18-7-3-2-6-17(18)14-22(26)23(28)25-19-8-4-5-9-19/h2-3,6-7,10-13,19,22H,4-5,8-9,14-15H2,1H3,(H,24,27)(H,25,28)/t22-/m1/s1
InChIKeyRJMCXISQUJRDFX-JOCHJYFZSA-N
MW441.55 g/mol
LogP2.82
Rot. Bonds5

About (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41130690) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41130690
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CCCC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16(27)24-20-10-12-21(13-11-20)31(29,30)26-15-18-7-3-2-6-17(18)14-22(26)23(28)25-19-8-4-5-9-19/h2-3,6-7,10-13,19,22H,4-5,8-9,14-15H2,1H3,(H,24,27)(H,25,28)/t22-/m1/s1
InChIKeyRJMCXISQUJRDFX-JOCHJYFZSA-N
XLogP2.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
(2R)-1-(4-acetamidophenyl)sulfonyl-N-cyclohexyl-2,5-dihydropyrrole-2-carboxamide
CID 16672296
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215
ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
CID 10743710
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41130690) is (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CCCC2)cc1.
What is the InChIKey of (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RJMCXISQUJRDFX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(27)24-20-10-12-21(13-11-20)31(29,30)26-15-18-7-3-2-6-17(18)14-22(26)23(28)25-19-8-4-5-9-19/h2-3,6-7,10-13,19,22H,4-5,8-9,14-15H2,1H3,(H,24,27)(H,25,28)/t22-/m1/s1.
What are the key properties of (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41130690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).