(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide

C13H23N3O3S — CID 94028953

IUPAC(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C13H23N3O3S/c1-9(8-16-11(3)6-10(2)15-16)7-14-13(17)12(4)20(5,18)19/h6,9,12H,7-8H2,1-5H3,(H,14,17)/t9-,12-/m0/s1
InChIKeyYOYXBACWDCIHFV-CABZTGNLSA-N
MW301.41 g/mol
LogP0.69
Rot. Bonds6

About (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide

(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide (PubChem CID 94028953) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
PubChem CID94028953
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C13H23N3O3S/c1-9(8-16-11(3)6-10(2)15-16)7-14-13(17)12(4)20(5,18)19/h6,9,12H,7-8H2,1-5H3,(H,14,17)/t9-,12-/m0/s1
InChIKeyYOYXBACWDCIHFV-CABZTGNLSA-N
XLogP0.69
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 94028989
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methanesulfonamido)benzamide
CID 51962923
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51953821
tert-butyl N-[(2R)-1-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 94494165
3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62447780
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
(E)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylpent-2-enamide
CID 94186074
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2,6-dimethylpyridine-3-carboxamide
CID 47057757
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide (CID 94028953) is (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide is Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O)n1.
What is the InChIKey of (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide?
The InChIKey is YOYXBACWDCIHFV-CABZTGNLSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-9(8-16-11(3)6-10(2)15-16)7-14-13(17)12(4)20(5,18)19/h6,9,12H,7-8H2,1-5H3,(H,14,17)/t9-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide?
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide has a molecular weight of 301.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 94028953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).