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

C21H21Cl2N3O5S — CID 50764493

IUPACN-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1
InChIInChI=1S/C21H21Cl2N3O5S/c1-12-7-14(22)4-5-16(12)25-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-15(19)23)24-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,27)(H,25,28)
InChIKeyVNGLPDBWRMYPAA-UHFFFAOYSA-N
MW498.39 g/mol
LogP3.67
Rot. Bonds4

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

N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 50764493) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID50764493
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC NameN-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1
InChIInChI=1S/C21H21Cl2N3O5S/c1-12-7-14(22)4-5-16(12)25-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-15(19)23)24-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,27)(H,25,28)
InChIKeyVNGLPDBWRMYPAA-UHFFFAOYSA-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-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111
(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-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
N-(2,4-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288668
(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-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 50764482
(3R)-N-(4-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780070
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 50764493) is N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is VNGLPDBWRMYPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c1-12-7-14(22)4-5-16(12)25-21(28)13-3-2-6-26(10-13)32(29,30)19-9-18-17(8-15(19)23)24-20(27)11-31-18/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
N-(4-chloro-2-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 N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).