[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide

C13H26N2O3S2 — CID 95338369

IUPAC[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
SMILESCCCCS[C@@H](C)C(=O)N1CCC(CS(N)(=O)=O)CC1
InChIInChI=1S/C13H26N2O3S2/c1-3-4-9-19-11(2)13(16)15-7-5-12(6-8-15)10-20(14,17)18/h11-12H,3-10H2,1-2H3,(H2,14,17,18)/t11-/m0/s1
InChIKeyNREVKGCKJHXMEI-NSHDSACASA-N
MW322.50 g/mol
LogP1.44
Rot. Bonds7

About [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide

[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide (PubChem CID 95338369) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
PubChem CID95338369
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
SMILESCCCCS[C@@H](C)C(=O)N1CCC(CS(N)(=O)=O)CC1
InChIInChI=1S/C13H26N2O3S2/c1-3-4-9-19-11(2)13(16)15-7-5-12(6-8-15)10-20(14,17)18/h11-12H,3-10H2,1-2H3,(H2,14,17,18)/t11-/m0/s1
InChIKeyNREVKGCKJHXMEI-NSHDSACASA-N
XLogP1.44
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681
[1-(2-ethylhexanoyl)piperidin-4-yl]methanesulfonamide
CID 56786895
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
(1-acetylpiperidin-4-yl)methanesulfonamide
CID 130657862
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
CID 60546194
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78762084
N-(2-aminoethyl)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 119480340
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
[1-[(2S)-2-(3-chlorophenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 96510197

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide (CID 95338369) is [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide is CCCCS[C@@H](C)C(=O)N1CCC(CS(N)(=O)=O)CC1.
What is the InChIKey of [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is NREVKGCKJHXMEI-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-3-4-9-19-11(2)13(16)15-7-5-12(6-8-15)10-20(14,17)18/h11-12H,3-10H2,1-2H3,(H2,14,17,18)/t11-/m0/s1.
What are the key properties of [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide?
[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 322.50 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 95338369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).