3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide

C18H19N3O7S2 — CID 22551270

IUPAC3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCC(=O)N2
InChIInChI=1S/C18H19N3O7S2/c1-11-8-14-15(28-10-18(23)21-14)9-16(11)29(24,25)7-6-17(22)20-12-2-4-13(5-3-12)30(19,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23)(H2,19,26,27)
InChIKeyHTTZFMDEFJYEJZ-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.78
Rot. Bonds6

About 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide

3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 22551270) has the molecular formula C18H19N3O7S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID22551270
Molecular FormulaC18H19N3O7S2
Molecular Weight453.50 g/mol
Exact Mass453.07
IUPAC Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCC(=O)N2
InChIInChI=1S/C18H19N3O7S2/c1-11-8-14-15(28-10-18(23)21-14)9-16(11)29(24,25)7-6-17(22)20-12-2-4-13(5-3-12)30(19,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23)(H2,19,26,27)
InChIKeyHTTZFMDEFJYEJZ-UHFFFAOYSA-N
XLogP0.78
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 22551311
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
N-(2-methylcyclohexyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551293
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
CID 20909815
N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909911
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide (CID 22551270) is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide is Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCC(=O)N2.
What is the InChIKey of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is HTTZFMDEFJYEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S2/c1-11-8-14-15(28-10-18(23)21-14)9-16(11)29(24,25)7-6-17(22)20-12-2-4-13(5-3-12)30(19,26)27/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23)(H2,19,26,27).
What are the key properties of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide?
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 453.50 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 22551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).