4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H21ClN4O3S2 — CID 59465615

IUPAC4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(Cl)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H21ClN4O3S2/c23-17-2-1-15-7-10-26(14-16(15)13-17)20-8-11-27(21(20)28)18-3-5-19(6-4-18)32(29,30)25-22-24-9-12-31-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,24,25)/t20-/m0/s1
InChIKeyCZCZWIQXWDWIOO-FQEVSTJZSA-N
MW489.02 g/mol
LogP3.76
Rot. Bonds5

About 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465615) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465615
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(Cl)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H21ClN4O3S2/c23-17-2-1-15-7-10-26(14-16(15)13-17)20-8-11-27(21(20)28)18-3-5-19(6-4-18)32(29,30)25-22-24-9-12-31-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,24,25)/t20-/m0/s1
InChIKeyCZCZWIQXWDWIOO-FQEVSTJZSA-N
XLogP3.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465615) is 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3ccc(Cl)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CZCZWIQXWDWIOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c23-17-2-1-15-7-10-26(14-16(15)13-17)20-8-11-27(21(20)28)18-3-5-19(6-4-18)32(29,30)25-22-24-9-12-31-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,24,25)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 489.02 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).