(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O4S — CID 71737581

IUPAC(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N2O4S/c1-3-23(16-18-8-5-4-6-9-18)22(25)19-10-7-15-24(17-19)29(26,27)21-13-11-20(28-2)12-14-21/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyNIRZWDGZLZSPLO-IBGZPJMESA-N
MW416.54 g/mol
LogP3.14
Rot. Bonds7

About (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 71737581) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID71737581
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N2O4S/c1-3-23(16-18-8-5-4-6-9-18)22(25)19-10-7-15-24(17-19)29(26,27)21-13-11-20(28-2)12-14-21/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyNIRZWDGZLZSPLO-IBGZPJMESA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 46636602
(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41301972
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
N-ethyl-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-3-ylmethyl)piperidine-3-carboxamide
CID 55745040
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-benzyl-N-ethyl-1-(3-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 71737574

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 71737581) is (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is CCN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NIRZWDGZLZSPLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-23(16-18-8-5-4-6-9-18)22(25)19-10-7-15-24(17-19)29(26,27)21-13-11-20(28-2)12-14-21/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 71737581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).