(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride

C12H23ClN4O2S — CID 154907628

IUPAC(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride
SMILESCCn1nc(C)cc1S(=O)(=O)N1CC[C@H](N)C[C@H]1C.Cl
InChIInChI=1S/C12H22N4O2S.ClH/c1-4-15-12(7-9(2)14-15)19(17,18)16-6-5-11(13)8-10(16)3;/h7,10-11H,4-6,8,13H2,1-3H3;1H/t10-,11+;/m1./s1
InChIKeyBVGMSWWHWKVVIP-DHXVBOOMSA-N
MW322.86 g/mol
LogP1.13
Rot. Bonds3

About (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride

(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride (PubChem CID 154907628) has the molecular formula C12H23ClN4O2S and a molecular weight of 322.86 g/mol. Its IUPAC name is (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride
PubChem CID154907628
Molecular FormulaC12H23ClN4O2S
Molecular Weight322.86 g/mol
Exact Mass322.12
IUPAC Name(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride
SMILESCCn1nc(C)cc1S(=O)(=O)N1CC[C@H](N)C[C@H]1C.Cl
InChIInChI=1S/C12H22N4O2S.ClH/c1-4-15-12(7-9(2)14-15)19(17,18)16-6-5-11(13)8-10(16)3;/h7,10-11H,4-6,8,13H2,1-3H3;1H/t10-,11+;/m1./s1
InChIKeyBVGMSWWHWKVVIP-DHXVBOOMSA-N
XLogP1.13
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 125440989
[(3S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]methanamine
CID 125445860
2-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-amine
CID 115312556
1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-3-methylpiperazine;hydrochloride
CID 154908217
2-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-amine
CID 115312594
2-methyl-1-(3-methylphenyl)sulfonylpiperidin-4-amine
CID 113284464
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312553
1-(5-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312528
1-(4-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312471
(2R,4S)-1-(4,5-dimethylthiophen-2-yl)sulfonyl-2-methylpiperidin-4-amine
CID 100641176
(2R,4S)-1-(4-bromo-2,5-dimethylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 125420055
(2R,4S)-1-(2-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylpiperidin-4-amine
CID 124692062

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride (CID 154907628) is (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride is CCn1nc(C)cc1S(=O)(=O)N1CC[C@H](N)C[C@H]1C.Cl.
What is the InChIKey of (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride?
The InChIKey is BVGMSWWHWKVVIP-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H22N4O2S.ClH/c1-4-15-12(7-9(2)14-15)19(17,18)16-6-5-11(13)8-10(16)3;/h7,10-11H,4-6,8,13H2,1-3H3;1H/t10-,11+;/m1./s1.
What are the key properties of (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride?
(2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride has a molecular weight of 322.86 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-2-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 154907628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).