(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine

C16H22N4O2S — CID 124694947

IUPAC(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine
SMILESCc1ccc(-n2cc(S(=O)(=O)N3CC[C@@H](N)C[C@@H]3C)cn2)cc1
InChIInChI=1S/C16H22N4O2S/c1-12-3-5-15(6-4-12)19-11-16(10-18-19)23(21,22)20-8-7-14(17)9-13(20)2/h3-6,10-11,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1
InChIKeyYXSJPWBKXDTVQW-UONOGXRCSA-N
MW334.45 g/mol
LogP1.68
Rot. Bonds3

About (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine

(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine (PubChem CID 124694947) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine
PubChem CID124694947
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine
SMILESCc1ccc(-n2cc(S(=O)(=O)N3CC[C@@H](N)C[C@@H]3C)cn2)cc1
InChIInChI=1S/C16H22N4O2S/c1-12-3-5-15(6-4-12)19-11-16(10-18-19)23(21,22)20-8-7-14(17)9-13(20)2/h3-6,10-11,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1
InChIKeyYXSJPWBKXDTVQW-UONOGXRCSA-N
XLogP1.68
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpyrrolidin-2-yl]methanesulfonamide
CID 97257956
2-methyl-1-(3-methylphenyl)sulfonylpiperidin-4-amine
CID 113284464
N-methyl-1-[1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990922
3-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride
CID 119981903
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312553
4-(4-amino-2-methylpiperidin-1-yl)sulfonylbenzamide
CID 115312529
2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 115312519
(3R)-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962892
1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 113284452
(2R,4S)-1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 124573846
(2S,4S)-2-methyl-1-(4-propylphenyl)sulfonylpiperidin-4-amine
CID 124591921
2-methyl-4-[1-(4-methylphenyl)pyrazol-4-yl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 167932161

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine?
The IUPAC name of (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine (CID 124694947) is (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine.
What is the SMILES notation for (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine?
The canonical SMILES for (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine is Cc1ccc(-n2cc(S(=O)(=O)N3CC[C@@H](N)C[C@@H]3C)cn2)cc1.
What is the InChIKey of (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine?
The InChIKey is YXSJPWBKXDTVQW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-3-5-15(6-4-12)19-11-16(10-18-19)23(21,22)20-8-7-14(17)9-13(20)2/h3-6,10-11,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine?
(2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine has a molecular weight of 334.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine is sourced from PubChem (CID 124694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).