(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide

C18H28N2O3S — CID 100780184

IUPAC(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H28N2O3S/c1-5-19(6-2)18(21)16-8-7-11-20(13-16)24(22,23)17-12-14(3)9-10-15(17)4/h9-10,12,16H,5-8,11,13H2,1-4H3/t16-/m0/s1
InChIKeyBEMZWPYCNLXUCG-INIZCTEOSA-N
MW352.50 g/mol
LogP2.57
Rot. Bonds5

About (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide

(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide (PubChem CID 100780184) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
PubChem CID100780184
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H28N2O3S/c1-5-19(6-2)18(21)16-8-7-11-20(13-16)24(22,23)17-12-14(3)9-10-15(17)4/h9-10,12,16H,5-8,11,13H2,1-4H3/t16-/m0/s1
InChIKeyBEMZWPYCNLXUCG-INIZCTEOSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779925
1-(2,5-dimethylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 133254995
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125061960
1-(2,5-dimethylphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 133254996
N-(3,5-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254941
N-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254937
(3S)-N-(4-butylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780257

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide (CID 100780184) is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is BEMZWPYCNLXUCG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-19(6-2)18(21)16-8-7-11-20(13-16)24(22,23)17-12-14(3)9-10-15(17)4/h9-10,12,16H,5-8,11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 100780184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).