1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide

C24H35N3O5S — CID 20900911

IUPAC1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)cc21
InChIInChI=1S/C24H35N3O5S/c1-18(28)27-15-16-32-23-10-9-21(17-22(23)27)33(30,31)26-13-11-19(12-14-26)24(29)25-20-7-5-3-2-4-6-8-20/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,25,29)
InChIKeyNEVZEJXTWKLJTR-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide (PubChem CID 20900911) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
PubChem CID20900911
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)cc21
InChIInChI=1S/C24H35N3O5S/c1-18(28)27-15-16-32-23-10-9-21(17-22(23)27)33(30,31)26-13-11-19(12-14-26)24(29)25-20-7-5-3-2-4-6-8-20/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,25,29)
InChIKeyNEVZEJXTWKLJTR-UHFFFAOYSA-N
XLogP3.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 20900914
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20900923
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
CID 92688112
N-cyclopentyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1326017
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 119452143
4-acetyl-N-cycloheptyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126457873
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide (CID 20900911) is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)cc21.
What is the InChIKey of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide?
The InChIKey is NEVZEJXTWKLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-18(28)27-15-16-32-23-10-9-21(17-22(23)27)33(30,31)26-13-11-19(12-14-26)24(29)25-20-7-5-3-2-4-6-8-20/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,25,29).
What are the key properties of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide?
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide is sourced from PubChem (CID 20900911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).