N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide

C17H14ClFN2O5S — CID 126457865

IUPACN-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O5S/c18-12-7-10(1-3-13(12)19)20-16(22)5-6-27(24,25)11-2-4-14-15(8-11)26-9-17(23)21-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23)
InChIKeyIJPLMIUIKPBFCW-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.61
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide

N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide (PubChem CID 126457865) has the molecular formula C17H14ClFN2O5S and a molecular weight of 412.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
PubChem CID126457865
Molecular FormulaC17H14ClFN2O5S
Molecular Weight412.83 g/mol
Exact Mass412.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O5S/c18-12-7-10(1-3-13(12)19)20-16(22)5-6-27(24,25)11-2-4-14-15(8-11)26-9-17(23)21-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23)
InChIKeyIJPLMIUIKPBFCW-UHFFFAOYSA-N
XLogP2.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.61
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
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide (CID 126457865) is N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The InChIKey is IJPLMIUIKPBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O5S/c18-12-7-10(1-3-13(12)19)20-16(22)5-6-27(24,25)11-2-4-14-15(8-11)26-9-17(23)21-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide has a molecular weight of 412.83 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126457865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).