(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

C16H22N4O3S — CID 118741376

IUPAC(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H22N4O3S/c1-11(2)15(20-24(3,22)23)16(21)17-10-13-9-14(19-18-13)12-7-5-4-6-8-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,21)(H,18,19)/t15-/m0/s1
InChIKeyYZNWMKMUCOPMLY-HNNXBMFYSA-N
MW350.44 g/mol
LogP1.27
Rot. Bonds7

About (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide (PubChem CID 118741376) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
PubChem CID118741376
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H22N4O3S/c1-11(2)15(20-24(3,22)23)16(21)17-10-13-9-14(19-18-13)12-7-5-4-6-8-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,21)(H,18,19)/t15-/m0/s1
InChIKeyYZNWMKMUCOPMLY-HNNXBMFYSA-N
XLogP1.27
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide (CID 118741376) is (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide is CC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?
The InChIKey is YZNWMKMUCOPMLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11(2)15(20-24(3,22)23)16(21)17-10-13-9-14(19-18-13)12-7-5-4-6-8-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,21)(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?
(2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide has a molecular weight of 350.44 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methanesulfonamido)-3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide is sourced from PubChem (CID 118741376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).