(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 1081589

IUPAC(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyTVGDZIJOLLIBPX-INIZCTEOSA-N
MW352.50 g/mol
LogP2.56
Rot. Bonds6

About (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 1081589) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID1081589
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyTVGDZIJOLLIBPX-INIZCTEOSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
1-(2,5-dimethylphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 133254996
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214813
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(4-methoxyphenyl)sulfonyl-N-(4-methylpentyl)piperidine-3-carboxamide
CID 134023366
(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409061

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 1081589) is (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(C)C)C2)cc1.
What is the InChIKey of (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is TVGDZIJOLLIBPX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 1081589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).