(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H20FN3O3S2 — CID 40860794

IUPAC(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m0/s1
InChIKeyDZDVOGTYQBATQQ-NRFANRHFSA-N
MW481.57 g/mol
LogP4.89
Rot. Bonds5

About (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40860794) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40860794
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC Name(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m0/s1
InChIKeyDZDVOGTYQBATQQ-NRFANRHFSA-N
XLogP4.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 136623743
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596
(2S)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40839279
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
(2R)-N-(2-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865512
(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 4994407
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827505

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 40860794) is (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DZDVOGTYQBATQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40860794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).