(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide

C23H27N3O5S — CID 92870785

IUPAC(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C23H27N3O5S/c1-3-16-7-4-6-15(2)22(16)25-23(28)17-8-5-11-26(13-17)32(29,30)18-9-10-20-19(12-18)24-21(27)14-31-20/h4,6-7,9-10,12,17H,3,5,8,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyVODCUKZJGDJMCJ-KRWDZBQOSA-N
MW457.55 g/mol
LogP2.93
Rot. Bonds5

About (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92870785) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID92870785
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C23H27N3O5S/c1-3-16-7-4-6-15(2)22(16)25-23(28)17-8-5-11-26(13-17)32(29,30)18-9-10-20-19(12-18)24-21(27)14-31-20/h4,6-7,9-10,12,17H,3,5,8,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyVODCUKZJGDJMCJ-KRWDZBQOSA-N
XLogP2.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329298
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93055441
(3R)-N-(2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126379679
(3R)-N-ethyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870758
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256
N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329301

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92870785) is (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1.
What is the InChIKey of (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is VODCUKZJGDJMCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-16-7-4-6-15(2)22(16)25-23(28)17-8-5-11-26(13-17)32(29,30)18-9-10-20-19(12-18)24-21(27)14-31-20/h4,6-7,9-10,12,17H,3,5,8,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92870785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).