(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C16H21FN6O3S — CID 56744327

IUPAC(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3F)nn2)CN1
InChIInChI=1S/C16H21FN6O3S/c1-10-3-4-15(13(17)5-10)27(25,26)20-7-11-9-23(22-21-11)12-6-14(19-8-12)16(24)18-2/h3-5,9,12,14,19-20H,6-8H2,1-2H3,(H,18,24)/t12-,14-/m0/s1
InChIKeyJGWXDXSLMVVNRY-JSGCOSHPSA-N
MW396.45 g/mol
LogP-0.15
Rot. Bonds6

About (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56744327) has the molecular formula C16H21FN6O3S and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56744327
Molecular FormulaC16H21FN6O3S
Molecular Weight396.45 g/mol
Exact Mass396.14
IUPAC Name(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3F)nn2)CN1
InChIInChI=1S/C16H21FN6O3S/c1-10-3-4-15(13(17)5-10)27(25,26)20-7-11-9-23(22-21-11)12-6-14(19-8-12)16(24)18-2/h3-5,9,12,14,19-20H,6-8H2,1-2H3,(H,18,24)/t12-,14-/m0/s1
InChIKeyJGWXDXSLMVVNRY-JSGCOSHPSA-N
XLogP-0.15
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
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CID 73292873
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CID 56740375
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CID 137499687
(4R)-4-[4-({[(4-fluorophenyl)acetyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide
CID 56747843
3-fluoro-N-(2-oxo-2-(3-(4-((2-oxopyrrolidin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethyl)benzenesulfonamide
CID 91630002
1-((1-(1-((2-(trifluoromethyl)phenyl)sulfonyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91630039
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CID 99986610
(2S,4S)-1-[(2S)-2-(2-methylpropanoylamino)-3-phenyl-propanoyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184337
(2S)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 171346373
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
N-[[1-[(2S)-1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177402

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56744327) is (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3F)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is JGWXDXSLMVVNRY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21FN6O3S/c1-10-3-4-15(13(17)5-10)27(25,26)20-7-11-9-23(22-21-11)12-6-14(19-8-12)16(24)18-2/h3-5,9,12,14,19-20H,6-8H2,1-2H3,(H,18,24)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56744327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).