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

C21H21Cl2N3O5S — CID 93053385

IUPAC(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)C2)cc1Cl
InChIInChI=1S/C21H21Cl2N3O5S/c1-12-4-5-14(7-15(12)22)24-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-16(19)23)25-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,28)(H,25,27)/t13-/m1/s1
InChIKeyMXHJBQJURDXBIQ-CYBMUJFWSA-N
MW498.39 g/mol
LogP3.67
Rot. Bonds4

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

(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053385) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID93053385
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC Name(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)C2)cc1Cl
InChIInChI=1S/C21H21Cl2N3O5S/c1-12-4-5-14(7-15(12)22)24-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-16(19)23)25-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,28)(H,25,27)/t13-/m1/s1
InChIKeyMXHJBQJURDXBIQ-CYBMUJFWSA-N
XLogP3.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764493
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288798
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 93053228
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053385) is (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)C2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is MXHJBQJURDXBIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c1-12-4-5-14(7-15(12)22)24-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-16(19)23)25-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,28)(H,25,27)/t13-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 498.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).