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

C20H20ClN3O5S — CID 126458868

IUPACN-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)ccc2N1
InChIInChI=1S/C20H20ClN3O5S/c21-14-1-3-15(4-2-14)22-20(26)13-7-9-24(10-8-13)30(27,28)16-5-6-17-18(11-16)29-12-19(25)23-17/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
InChIKeyJPIPCIXFRXNQGJ-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.71
Rot. Bonds4

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

N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 126458868) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID126458868
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC NameN-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)ccc2N1
InChIInChI=1S/C20H20ClN3O5S/c21-14-1-3-15(4-2-14)22-20(26)13-7-9-24(10-8-13)30(27,28)16-5-6-17-18(11-16)29-12-19(25)23-17/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
InChIKeyJPIPCIXFRXNQGJ-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-morpholin-4-yl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 3651923
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288798
N-(4-methylphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 122176006
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458797
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (CID 126458868) is N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is O=C1COc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)ccc2N1.
What is the InChIKey of N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is JPIPCIXFRXNQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c21-14-1-3-15(4-2-14)22-20(26)13-7-9-24(10-8-13)30(27,28)16-5-6-17-18(11-16)29-12-19(25)23-17/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25).
What are the key properties of N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 126458868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).