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

C23H30N2O4S — CID 53117493

IUPAC1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-18-9-11-21(12-10-18)30(27,28)25-14-6-13-23(2,17-25)22(26)24-16-19-7-5-8-20(15-19)29-3/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,26)
InChIKeyCVRYUOXIHJEBBF-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.36
Rot. Bonds7

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

1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117493) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117493
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-18-9-11-21(12-10-18)30(27,28)25-14-6-13-23(2,17-25)22(26)24-16-19-7-5-8-20(15-19)29-3/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,26)
InChIKeyCVRYUOXIHJEBBF-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117493) is 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is CCc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3cccc(OC)c3)C2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is CVRYUOXIHJEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-18-9-11-21(12-10-18)30(27,28)25-14-6-13-23(2,17-25)22(26)24-16-19-7-5-8-20(15-19)29-3/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,26).
What are the key properties of 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).