(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride

C18H30ClN3O3S — CID 119678959

IUPAC(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1C.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)11-17(19)18(22)20-7-9-21(10-8-20)25(23,24)16-6-5-14(3)15(4)12-16;/h5-6,12-13,17H,7-11,19H2,1-4H3;1H/t17-;/m0./s1
InChIKeyIESCZBFVIXCQKP-LMOVPXPDSA-N
MW403.98 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119678959) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119678959
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1C.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)11-17(19)18(22)20-7-9-21(10-8-20)25(23,24)16-6-5-14(3)15(4)12-16;/h5-6,12-13,17H,7-11,19H2,1-4H3;1H/t17-;/m0./s1
InChIKeyIESCZBFVIXCQKP-LMOVPXPDSA-N
XLogP1.93
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119687812
(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714
(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
CID 8721883
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
4-[(2S)-2-amino-4-methylpentanoyl]piperazine-1-sulfonamide
CID 61157441
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
(1-aminocyclopentyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119265754
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119678959) is (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1C.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is IESCZBFVIXCQKP-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-13(2)11-17(19)18(22)20-7-9-21(10-8-20)25(23,24)16-6-5-14(3)15(4)12-16;/h5-6,12-13,17H,7-11,19H2,1-4H3;1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119678959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).