3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide

C20H22N2O5S — CID 126459378

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S/c1-13(2)14-3-5-15(6-4-14)21-19(23)9-10-28(25,26)16-7-8-17-18(11-16)27-12-20(24)22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPINRFWWULMWEPT-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 126459378) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID126459378
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S/c1-13(2)14-3-5-15(6-4-14)21-19(23)9-10-28(25,26)16-7-8-17-18(11-16)27-12-20(24)22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPINRFWWULMWEPT-UHFFFAOYSA-N
XLogP2.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457750
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide (CID 126459378) is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is PINRFWWULMWEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(2)14-3-5-15(6-4-14)21-19(23)9-10-28(25,26)16-7-8-17-18(11-16)27-12-20(24)22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 402.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 126459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).