(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide

C23H30N2O5S — CID 100660703

IUPAC(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-3-29-21-13-12-18(15-22(21)30-4-2)16-24-23(26)19-9-8-14-25(17-19)31(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19H,3-4,8-9,14,16-17H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyJYKCQGRZUXETER-IBGZPJMESA-N
MW446.57 g/mol
LogP3.20
Rot. Bonds9

About (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 100660703) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID100660703
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-3-29-21-13-12-18(15-22(21)30-4-2)16-24-23(26)19-9-8-14-25(17-19)31(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19H,3-4,8-9,14,16-17H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyJYKCQGRZUXETER-IBGZPJMESA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
(3R)-N-[(3,4-diethoxyphenyl)methyl]-1-methylpiperidine-3-carboxamide
CID 95396834
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
N-[(4-ethoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168008
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide (CID 100660703) is (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JYKCQGRZUXETER-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-3-29-21-13-12-18(15-22(21)30-4-2)16-24-23(26)19-9-8-14-25(17-19)31(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19H,3-4,8-9,14,16-17H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100660703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).