(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

C23H30N2O5S — CID 125050637

IUPAC(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H30N2O5S/c1-4-30-21-11-13-22(14-12-21)31(27,28)25-15-5-6-19(17-25)23(26)24(2)16-18-7-9-20(29-3)10-8-18/h7-14,19H,4-6,15-17H2,1-3H3/t19-/m0/s1
InChIKeyWURCLMOYODZQTQ-IBGZPJMESA-N
MW446.57 g/mol
LogP3.15
Rot. Bonds8

About (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 125050637) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID125050637
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H30N2O5S/c1-4-30-21-11-13-22(14-12-21)31(27,28)25-15-5-6-19(17-25)23(26)24(2)16-18-7-9-20(29-3)10-8-18/h7-14,19H,4-6,15-17H2,1-3H3/t19-/m0/s1
InChIKeyWURCLMOYODZQTQ-IBGZPJMESA-N
XLogP3.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125047733
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800732
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 24502988
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 133159737
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 26009926

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide (CID 125050637) is (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is WURCLMOYODZQTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-30-21-11-13-22(14-12-21)31(27,28)25-15-5-6-19(17-25)23(26)24(2)16-18-7-9-20(29-3)10-8-18/h7-14,19H,4-6,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125050637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).