3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide

C20H20FN5O3S — CID 99986610

IUPAC3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H20FN5O3S/c21-16-7-4-8-18(11-16)30(28,29)22-12-20(27)25-10-9-17(13-25)26-14-19(23-24-26)15-5-2-1-3-6-15/h1-8,11,14,17,22H,9-10,12-13H2/t17-/m0/s1
InChIKeyVEJJPFYGHQJENS-KRWDZBQOSA-N
MW429.48 g/mol
LogP1.84
Rot. Bonds6

About 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide

3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 99986610) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
PubChem CID99986610
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H20FN5O3S/c21-16-7-4-8-18(11-16)30(28,29)22-12-20(27)25-10-9-17(13-25)26-14-19(23-24-26)15-5-2-1-3-6-15/h1-8,11,14,17,22H,9-10,12-13H2/t17-/m0/s1
InChIKeyVEJJPFYGHQJENS-KRWDZBQOSA-N
XLogP1.84
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
(S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl)-1H-1,2,3-triazol-4-yl)benzenesulfonamide
CID 44585903
4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
CID 155510806
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
4-[2-[4-(4-Fluorophenyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 71723310
4-[2-(4-Phenyltriazol-1-yl)ethyl]benzenesulfonamide
CID 71723309
(4S)-4-[4-({[(2-fluoro-5-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide
CID 56740375
4-[[4-(4-Fluorophenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723170
2-[[4-[1-[(4-Fluorophenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
CID 137499687
2-[[4-[1-[(4,4-Difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
CID 137499868
4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 137499902
4-[1-[1-(4-fluorophenyl)ethyl]triazol-4-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 137499903

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide (CID 99986610) is 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide is O=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is VEJJPFYGHQJENS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c21-16-7-4-8-18(11-16)30(28,29)22-12-20(27)25-10-9-17(13-25)26-14-19(23-24-26)15-5-2-1-3-6-15/h1-8,11,14,17,22H,9-10,12-13H2/t17-/m0/s1.
What are the key properties of 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 429.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-oxo-2-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 99986610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).