4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide

C25H23N3O3S2 — CID 41083351

IUPAC4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-17-7-2-3-8-20(17)27-33(30,31)19-14-12-18(13-15-19)25(29)28-16-6-10-22(28)24-26-21-9-4-5-11-23(21)32-24/h2-5,7-9,11-15,22,27H,6,10,16H2,1H3/t22-/m1/s1
InChIKeyYTYGWBDGVYCCLF-JOCHJYFZSA-N
MW477.61 g/mol
LogP5.38
Rot. Bonds5

About 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 41083351) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
PubChem CID41083351
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC Name4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O3S2/c1-17-7-2-3-8-20(17)27-33(30,31)19-14-12-18(13-15-19)25(29)28-16-6-10-22(28)24-26-21-9-4-5-11-23(21)32-24/h2-5,7-9,11-15,22,27H,6,10,16H2,1H3/t22-/m1/s1
InChIKeyYTYGWBDGVYCCLF-JOCHJYFZSA-N
XLogP5.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 26007424
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide (CID 41083351) is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is YTYGWBDGVYCCLF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-17-7-2-3-8-20(17)27-33(30,31)19-14-12-18(13-15-19)25(29)28-16-6-10-22(28)24-26-21-9-4-5-11-23(21)32-24/h2-5,7-9,11-15,22,27H,6,10,16H2,1H3/t22-/m1/s1.
What are the key properties of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 41083351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).