(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

C13H14FN5O3S — CID 30864434

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FN5O3S/c14-9-3-5-10(6-4-9)23(21,22)19-7-1-2-11(19)12(20)17-13-15-8-16-18-13/h3-6,8,11H,1-2,7H2,(H2,15,16,17,18,20)/t11-/m0/s1
InChIKeyLAOWPEYYDPWFLG-NSHDSACASA-N
MW339.35 g/mol
LogP0.74
Rot. Bonds4

About (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 30864434) has the molecular formula C13H14FN5O3S and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID30864434
Molecular FormulaC13H14FN5O3S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FN5O3S/c14-9-3-5-10(6-4-9)23(21,22)19-7-1-2-11(19)12(20)17-13-15-8-16-18-13/h3-6,8,11H,1-2,7H2,(H2,15,16,17,18,20)/t11-/m0/s1
InChIKeyLAOWPEYYDPWFLG-NSHDSACASA-N
XLogP0.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(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
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide (CID 30864434) is (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncn[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is LAOWPEYYDPWFLG-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN5O3S/c14-9-3-5-10(6-4-9)23(21,22)19-7-1-2-11(19)12(20)17-13-15-8-16-18-13/h3-6,8,11H,1-2,7H2,(H2,15,16,17,18,20)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30864434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).