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

C21H21Cl2N3O6S — CID 46288798

IUPACN-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1Cl
InChIInChI=1S/C21H21Cl2N3O6S/c1-31-17-3-2-13(8-14(17)22)24-21(28)12-4-6-26(7-5-12)33(29,30)19-10-18-16(9-15(19)23)25-20(27)11-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyAJDUTHAXIVFLPN-UHFFFAOYSA-N
MW514.39 g/mol
LogP3.37
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 46288798) has the molecular formula C21H21Cl2N3O6S and a molecular weight of 514.39 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID46288798
Molecular FormulaC21H21Cl2N3O6S
Molecular Weight514.39 g/mol
Exact Mass513.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1Cl
InChIInChI=1S/C21H21Cl2N3O6S/c1-31-17-3-2-13(8-14(17)22)24-21(28)12-4-6-26(7-5-12)33(29,30)19-10-18-16(9-15(19)23)25-20(27)11-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyAJDUTHAXIVFLPN-UHFFFAOYSA-N
XLogP3.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329301
N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288628
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 46288813
N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458868
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (CID 46288798) is N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is AJDUTHAXIVFLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O6S/c1-31-17-3-2-13(8-14(17)22)24-21(28)12-4-6-26(7-5-12)33(29,30)19-10-18-16(9-15(19)23)25-20(27)11-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 514.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46288798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).