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

C21H28ClN3O5S — CID 50764500

IUPAC1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCCCC4)C3)c(Cl)cc2N1
InChIInChI=1S/C21H28ClN3O5S/c22-16-10-17-18(30-13-20(26)24-17)11-19(16)31(28,29)25-9-5-6-14(12-25)21(27)23-15-7-3-1-2-4-8-15/h10-11,14-15H,1-9,12-13H2,(H,23,27)(H,24,26)
InChIKeyUXTHIUUMXVOUHG-UHFFFAOYSA-N
MW469.99 g/mol
LogP2.91
Rot. Bonds4

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

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide (PubChem CID 50764500) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
PubChem CID50764500
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCCCC4)C3)c(Cl)cc2N1
InChIInChI=1S/C21H28ClN3O5S/c22-16-10-17-18(30-13-20(26)24-17)11-19(16)31(28,29)25-9-5-6-14(12-25)21(27)23-15-7-3-1-2-4-8-15/h10-11,14-15H,1-9,12-13H2,(H,23,27)(H,24,26)
InChIKeyUXTHIUUMXVOUHG-UHFFFAOYSA-N
XLogP2.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(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-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 50764482
N-(4-chloro-2-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764493
N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764551
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide (CID 50764500) is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide is O=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCCCC4)C3)c(Cl)cc2N1.
What is the InChIKey of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide?
The InChIKey is UXTHIUUMXVOUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5S/c22-16-10-17-18(30-13-20(26)24-17)11-19(16)31(28,29)25-9-5-6-14(12-25)21(27)23-15-7-3-1-2-4-8-15/h10-11,14-15H,1-9,12-13H2,(H,23,27)(H,24,26).
What are the key properties of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide?
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 2.91, 4 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-cycloheptylpiperidine-3-carboxamide is sourced from PubChem (CID 50764500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).