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

C22H24ClN3O5S — CID 93053111

IUPAC(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C22H24ClN3O5S/c1-13-8-16(23)5-6-17(13)25-22(28)15-4-3-7-26(11-15)32(29,30)20-10-19-18(9-14(20)2)24-21(27)12-31-19/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyGMYPGGWLXAVRAA-OAHLLOKOSA-N
MW477.97 g/mol
LogP3.33
Rot. Bonds4

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

(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053111) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID93053111
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Name(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C22H24ClN3O5S/c1-13-8-16(23)5-6-17(13)25-22(28)15-4-3-7-26(11-15)32(29,30)20-10-19-18(9-14(20)2)24-21(27)12-31-19/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyGMYPGGWLXAVRAA-OAHLLOKOSA-N
XLogP3.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764493
(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
(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)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 93053228
(3R)-N-(4-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780070
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 93053346

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053111) is (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1.
What is the InChIKey of (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is GMYPGGWLXAVRAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-13-8-16(23)5-6-17(13)25-22(28)15-4-3-7-26(11-15)32(29,30)20-10-19-18(9-14(20)2)24-21(27)12-31-19/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,24,27)(H,25,28)/t15-/m1/s1.
What are the key properties of (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).