(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

C24H32N2O6S — CID 28550467

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C
InChIInChI=1S/C24H32N2O6S/c1-5-32-21-11-9-20(13-17(21)2)33(28,29)26-12-6-7-19(16-26)24(27)25-15-18-8-10-22(30-3)23(14-18)31-4/h8-11,13-14,19H,5-7,12,15-16H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyWTRNPLLGZWOXJK-IBGZPJMESA-N
MW476.60 g/mol
LogP3.13
Rot. Bonds9

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 28550467) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID28550467
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C
InChIInChI=1S/C24H32N2O6S/c1-5-32-21-11-9-20(13-17(21)2)33(28,29)26-12-6-7-19(16-26)24(27)25-15-18-8-10-22(30-3)23(14-18)31-4/h8-11,13-14,19H,5-7,12,15-16H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyWTRNPLLGZWOXJK-IBGZPJMESA-N
XLogP3.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874869
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
(3S)-1-(benzenesulfonyl)-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100660703
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 28550467) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WTRNPLLGZWOXJK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-5-32-21-11-9-20(13-17(21)2)33(28,29)26-12-6-7-19(16-26)24(27)25-15-18-8-10-22(30-3)23(14-18)31-4/h8-11,13-14,19H,5-7,12,15-16H2,1-4H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 28550467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).