N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

C19H17N3O4S2 — CID 6497262

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1
InChIInChI=1S/C19H17N3O4S2/c1-28(25,26)14-7-8-15-16(10-14)27-19(20-15)21-18(24)12-9-17(23)22(11-12)13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,20,21,24)
InChIKeyRQGRQDUTHNCNMQ-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.69
Rot. Bonds4

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 6497262) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID6497262
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1
InChIInChI=1S/C19H17N3O4S2/c1-28(25,26)14-7-8-15-16(10-14)27-19(20-15)21-18(24)12-9-17(23)22(11-12)13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,20,21,24)
InChIKeyRQGRQDUTHNCNMQ-UHFFFAOYSA-N
XLogP2.69
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 6497262) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is RQGRQDUTHNCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-28(25,26)14-7-8-15-16(10-14)27-19(20-15)21-18(24)12-9-17(23)22(11-12)13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,20,21,24).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 6497262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).