(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

C23H27N3O6S — CID 93053279

IUPAC(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C23H27N3O6S/c1-14-6-7-19(31-3)17(9-14)25-23(28)16-5-4-8-26(12-16)33(29,30)21-11-20-18(10-15(21)2)24-22(27)13-32-20/h6-7,9-11,16H,4-5,8,12-13H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyXXDJDAQZVPEFTB-MRXNPFEDSA-N
MW473.55 g/mol
LogP2.68
Rot. Bonds5

About (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053279) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID93053279
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C23H27N3O6S/c1-14-6-7-19(31-3)17(9-14)25-23(28)16-5-4-8-26(12-16)33(29,30)21-11-20-18(10-15(21)2)24-22(27)13-32-20/h6-7,9-11,16H,4-5,8,12-13H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyXXDJDAQZVPEFTB-MRXNPFEDSA-N
XLogP2.68
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
N-(2,4-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288668
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764493

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053279) is (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1.
What is the InChIKey of (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is XXDJDAQZVPEFTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-14-6-7-19(31-3)17(9-14)25-23(28)16-5-4-8-26(12-16)33(29,30)21-11-20-18(10-15(21)2)24-22(27)13-32-20/h6-7,9-11,16H,4-5,8,12-13H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1.
What are the key properties of (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).