(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide

C22H28N2O3S — CID 95088364

IUPAC(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-18-10-12-20(13-11-18)28(26,27)24-15-7-14-22(2,17-24)21(25)23-16-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25)/t22-/m1/s1
InChIKeyVCWFKQDXHVNWIH-JOCHJYFZSA-N
MW400.54 g/mol
LogP3.36
Rot. Bonds6

About (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide

(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide (PubChem CID 95088364) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
PubChem CID95088364
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-18-10-12-20(13-11-18)28(26,27)24-15-7-14-22(2,17-24)21(25)23-16-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25)/t22-/m1/s1
InChIKeyVCWFKQDXHVNWIH-JOCHJYFZSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide (CID 95088364) is (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide is CCc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The InChIKey is VCWFKQDXHVNWIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-18-10-12-20(13-11-18)28(26,27)24-15-7-14-22(2,17-24)21(25)23-16-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25)/t22-/m1/s1.
What are the key properties of (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).