(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C23H30N2O6S — CID 28550070

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC
InChIInChI=1S/C23H30N2O6S/c1-16-7-9-20(30-3)22(12-16)32(27,28)25-11-5-6-18(15-25)23(26)24-14-17-8-10-19(29-2)21(13-17)31-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyDSYCVFQYEGBPDF-SFHVURJKSA-N
MW462.57 g/mol
LogP2.74
Rot. Bonds8

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 28550070) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID28550070
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC
InChIInChI=1S/C23H30N2O6S/c1-16-7-9-20(30-3)22(12-16)32(27,28)25-11-5-6-18(15-25)23(26)24-14-17-8-10-19(29-2)21(13-17)31-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyDSYCVFQYEGBPDF-SFHVURJKSA-N
XLogP2.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43872945
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562138
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392756
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
(3S)-N-(furan-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1249721
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 28550070) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DSYCVFQYEGBPDF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-16-7-9-20(30-3)22(12-16)32(27,28)25-11-5-6-18(15-25)23(26)24-14-17-8-10-19(29-2)21(13-17)31-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.74, 8 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-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 28550070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).