1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C18H15ClFN3O3S2 — CID 16827796

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(F)cccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN3O3S2/c19-11-6-8-12(9-7-11)28(25,26)23-10-2-4-14(23)17(24)22-18-21-16-13(20)3-1-5-15(16)27-18/h1,3,5-9,14H,2,4,10H2,(H,21,22,24)
InChIKeySHHOQAWTHDWHBY-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16827796) has the molecular formula C18H15ClFN3O3S2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID16827796
Molecular FormulaC18H15ClFN3O3S2
Molecular Weight439.92 g/mol
Exact Mass439.02
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2c(F)cccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN3O3S2/c19-11-6-8-12(9-7-11)28(25,26)23-10-2-4-14(23)17(24)22-18-21-16-13(20)3-1-5-15(16)27-18/h1,3,5-9,14H,2,4,10H2,(H,21,22,24)
InChIKeySHHOQAWTHDWHBY-UHFFFAOYSA-N
XLogP3.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827733
(2R)-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27545897
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885
(2S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 1468453
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 16923760
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16828646
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
(2R)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 98421946

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16827796) is 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc2c(F)cccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is SHHOQAWTHDWHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S2/c19-11-6-8-12(9-7-11)28(25,26)23-10-2-4-14(23)17(24)22-18-21-16-13(20)3-1-5-15(16)27-18/h1,3,5-9,14H,2,4,10H2,(H,21,22,24).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).