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

C21H21Cl2N3O5S — CID 50764482

IUPAC1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)c(Cl)cc2N1
InChIInChI=1S/C21H21Cl2N3O5S/c22-15-6-2-1-4-13(15)10-24-21(28)14-5-3-7-26(11-14)32(29,30)19-9-18-17(8-16(19)23)25-20(27)12-31-18/h1-2,4,6,8-9,14H,3,5,7,10-12H2,(H,24,28)(H,25,27)
InChIKeyPLLMAZDHTHSJNM-UHFFFAOYSA-N
MW498.39 g/mol
LogP3.04
Rot. Bonds5

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

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 50764482) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID50764482
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)c(Cl)cc2N1
InChIInChI=1S/C21H21Cl2N3O5S/c22-15-6-2-1-4-13(15)10-24-21(28)14-5-3-7-26(11-14)32(29,30)19-9-18-17(8-16(19)23)25-20(27)12-31-18/h1-2,4,6,8-9,14H,3,5,7,10-12H2,(H,24,28)(H,25,27)
InChIKeyPLLMAZDHTHSJNM-UHFFFAOYSA-N
XLogP3.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764551
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
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
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068494
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (CID 50764482) is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is O=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)c(Cl)cc2N1.
What is the InChIKey of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is PLLMAZDHTHSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c22-15-6-2-1-4-13(15)10-24-21(28)14-5-3-7-26(11-14)32(29,30)19-9-18-17(8-16(19)23)25-20(27)12-31-18/h1-2,4,6,8-9,14H,3,5,7,10-12H2,(H,24,28)(H,25,27).
What are the key properties of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 498.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).