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

C24H20FN3O4S2 — CID 136623743

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O4S2/c25-15-7-10-17(11-8-15)34(31,32)28-13-3-5-20(28)23(30)26-16-9-12-18(21(29)14-16)24-27-19-4-1-2-6-22(19)33-24/h1-2,4,6-12,14,20,29H,3,5,13H2,(H,26,30)
InChIKeyXDWGAMIAHSKGOP-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.60
Rot. Bonds5

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

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 136623743) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID136623743
Molecular FormulaC24H20FN3O4S2
Molecular Weight497.57 g/mol
Exact Mass497.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O4S2/c25-15-7-10-17(11-8-15)34(31,32)28-13-3-5-20(28)23(30)26-16-9-12-18(21(29)14-16)24-27-19-4-1-2-6-22(19)33-24/h1-2,4,6-12,14,20,29H,3,5,13H2,(H,26,30)
InChIKeyXDWGAMIAHSKGOP-UHFFFAOYSA-N
XLogP4.60
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-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

(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 40799614
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 40830483
1-(4-fluorophenyl)sulfonyl-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 43019338

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 136623743) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XDWGAMIAHSKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c25-15-7-10-17(11-8-15)34(31,32)28-13-3-5-20(28)23(30)26-16-9-12-18(21(29)14-16)24-27-19-4-1-2-6-22(19)33-24/h1-2,4,6-12,14,20,29H,3,5,13H2,(H,26,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 136623743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).