2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide

C15H17F2N5O3S — CID 121150862

IUPAC2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(n2ccnn2)C1
InChIInChI=1S/C15H17F2N5O3S/c16-12-2-1-3-13(17)15(12)26(24,25)19-6-4-14(23)21-8-5-11(10-21)22-9-7-18-20-22/h1-3,7,9,11,19H,4-6,8,10H2
InChIKeyOFVPGEAWVPJBAF-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.70
Rot. Bonds6

About 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide

2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide (PubChem CID 121150862) has the molecular formula C15H17F2N5O3S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
PubChem CID121150862
Molecular FormulaC15H17F2N5O3S
Molecular Weight385.40 g/mol
Exact Mass385.10
IUPAC Name2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(n2ccnn2)C1
InChIInChI=1S/C15H17F2N5O3S/c16-12-2-1-3-13(17)15(12)26(24,25)19-6-4-14(23)21-8-5-11(10-21)22-9-7-18-20-22/h1-3,7,9,11,19H,4-6,8,10H2
InChIKeyOFVPGEAWVPJBAF-UHFFFAOYSA-N
XLogP0.70
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150849
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877381
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150892
N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 121150939
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
4-tert-butyl-N-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121149967
3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121150864
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150838
2,6-difluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586879

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide (CID 121150862) is 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(n2ccnn2)C1.
What is the InChIKey of 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is OFVPGEAWVPJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O3S/c16-12-2-1-3-13(17)15(12)26(24,25)19-6-4-14(23)21-8-5-11(10-21)22-9-7-18-20-22/h1-3,7,9,11,19H,4-6,8,10H2.
What are the key properties of 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 385.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 121150862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).