(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide

C18H25FN6O3S — CID 56555405

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C18H25FN6O3S/c1-12(2)15(24-29(27,28)14-9-5-4-8-13(14)19)16(26)20-17-21-18(23-22-17)25-10-6-3-7-11-25/h4-5,8-9,12,15,24H,3,6-7,10-11H2,1-2H3,(H2,20,21,22,23,26)/t15-/m0/s1
InChIKeyAWZQZHYBCHUWQV-HNNXBMFYSA-N
MW424.50 g/mol
LogP1.88
Rot. Bonds7

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 56555405) has the molecular formula C18H25FN6O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
PubChem CID56555405
Molecular FormulaC18H25FN6O3S
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C18H25FN6O3S/c1-12(2)15(24-29(27,28)14-9-5-4-8-13(14)19)16(26)20-17-21-18(23-22-17)25-10-6-3-7-11-25/h4-5,8-9,12,15,24H,3,6-7,10-11H2,1-2H3,(H2,20,21,22,23,26)/t15-/m0/s1
InChIKeyAWZQZHYBCHUWQV-HNNXBMFYSA-N
XLogP1.88
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 56555889
(2S)-N-(1H-benzimidazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 27649237
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 18128653
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
cis-(1S,3R)-3-[[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120674830
cis-(1R,3S)-3-[[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677269
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 55937923
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide (CID 56555405) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(N2CCCCC2)n[nH]1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is AWZQZHYBCHUWQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN6O3S/c1-12(2)15(24-29(27,28)14-9-5-4-8-13(14)19)16(26)20-17-21-18(23-22-17)25-10-6-3-7-11-25/h4-5,8-9,12,15,24H,3,6-7,10-11H2,1-2H3,(H2,20,21,22,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 424.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 56555405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).