(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide

C21H33N3O3S — CID 99967793

IUPAC(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C21H33N3O3S/c1-15-12-16(2)20(17(3)13-15)28(26,27)24-9-5-6-18(14-24)21(25)22-19-7-10-23(4)11-8-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyDXFWPEUHARXDSX-SFHVURJKSA-N
MW407.58 g/mol
LogP2.22
Rot. Bonds4

About (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 99967793) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID99967793
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C21H33N3O3S/c1-15-12-16(2)20(17(3)13-15)28(26,27)24-9-5-6-18(14-24)21(25)22-19-7-10-23(4)11-8-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyDXFWPEUHARXDSX-SFHVURJKSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3152152
N-propyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3518998
N-(2,6-dimethylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5135700
N-(2,6-dichlorophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3428690
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 4215035
(3R)-N-[2-(diethylamino)ethyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7441892
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
1-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]ethanone
CID 107327681
N-cyclopentyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335763
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7379275
(3R)-1-(4-fluorophenyl)sulfonyl-N-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
CID 92633582

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide (CID 99967793) is (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)c(C)c1.
What is the InChIKey of (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DXFWPEUHARXDSX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-15-12-16(2)20(17(3)13-15)28(26,27)24-9-5-6-18(14-24)21(25)22-19-7-10-23(4)11-8-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-methylpiperidin-4-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 99967793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).