(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide

C24H29N3O6S — CID 99734258

IUPAC(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)C1
InChIInChI=1S/C24H29N3O6S/c1-4-32-20-10-6-5-9-18(20)25-24(29)17-8-7-11-27(14-17)34(30,31)22-13-21-19(12-15(22)2)26-23(28)16(3)33-21/h5-6,9-10,12-13,16-17H,4,7-8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,17+/m1/s1
InChIKeyBTDXZDSLVOGLTL-SJORKVTESA-N
MW487.58 g/mol
LogP3.15
Rot. Bonds6

About (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide

(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide (PubChem CID 99734258) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
PubChem CID99734258
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)C1
InChIInChI=1S/C24H29N3O6S/c1-4-32-20-10-6-5-9-18(20)25-24(29)17-8-7-11-27(14-17)34(30,31)22-13-21-19(12-15(22)2)26-23(28)16(3)33-21/h5-6,9-10,12-13,16-17H,4,7-8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,17+/m1/s1
InChIKeyBTDXZDSLVOGLTL-SJORKVTESA-N
XLogP3.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
(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
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
(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-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697709
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 99734256

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide (CID 99734258) is (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide is CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)C1.
What is the InChIKey of (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is BTDXZDSLVOGLTL-SJORKVTESA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-4-32-20-10-6-5-9-18(20)25-24(29)17-8-7-11-27(14-17)34(30,31)22-13-21-19(12-15(22)2)26-23(28)16(3)33-21/h5-6,9-10,12-13,16-17H,4,7-8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,17+/m1/s1.
What are the key properties of (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 99734258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).