(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide

C26H33N3O5S — CID 93055441

IUPAC(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](CC)O3)C1
InChIInChI=1S/C26H33N3O5S/c1-5-18-10-7-9-16(3)24(18)28-25(30)19-11-8-12-29(15-19)35(32,33)23-14-22-20(13-17(23)4)27-26(31)21(6-2)34-22/h7,9-10,13-14,19,21H,5-6,8,11-12,15H2,1-4H3,(H,27,31)(H,28,30)/t19-,21-/m0/s1
InChIKeyGSZMASBIWFEECC-FPOVZHCZSA-N
MW499.63 g/mol
LogP4.01
Rot. Bonds6

About (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide

(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide (PubChem CID 93055441) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
PubChem CID93055441
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](CC)O3)C1
InChIInChI=1S/C26H33N3O5S/c1-5-18-10-7-9-16(3)24(18)28-25(30)19-11-8-12-29(15-19)35(32,33)23-14-22-20(13-17(23)4)27-26(31)21(6-2)34-22/h7,9-10,13-14,19,21H,5-6,8,11-12,15H2,1-4H3,(H,27,31)(H,28,30)/t19-,21-/m0/s1
InChIKeyGSZMASBIWFEECC-FPOVZHCZSA-N
XLogP4.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 93055448
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
(3R)-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 99734562
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 93053602
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053624

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide is CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](CC)O3)C1.
What is the InChIKey of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?
The InChIKey is GSZMASBIWFEECC-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-5-18-10-7-9-16(3)24(18)28-25(30)19-11-8-12-29(15-19)35(32,33)23-14-22-20(13-17(23)4)27-26(31)21(6-2)34-22/h7,9-10,13-14,19,21H,5-6,8,11-12,15H2,1-4H3,(H,27,31)(H,28,30)/t19-,21-/m0/s1.
What are the key properties of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 93055441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).