3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide

C21H23N3O4S — CID 135735235

IUPAC3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N3O4S/c1-3-4-12-24(29(27,28)17-9-7-8-16(13-17)15(2)25)14-20-22-19-11-6-5-10-18(19)21(26)23-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,26)
InChIKeyUOGMNBKGMSUYEU-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.12
Rot. Bonds8

About 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide

3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide (PubChem CID 135735235) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
PubChem CID135735235
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N3O4S/c1-3-4-12-24(29(27,28)17-9-7-8-16(13-17)15(2)25)14-20-22-19-11-6-5-10-18(19)21(26)23-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,26)
InChIKeyUOGMNBKGMSUYEU-UHFFFAOYSA-N
XLogP3.12
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735198
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717
N,N-dimethyl-3-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]benzenesulfonamide
CID 135535644
4-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 135509255
(4-oxo-3H-quinazolin-2-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 135734831
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(ethylcarbamoyl)acetamide
CID 135809146
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
N-ethyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 135729781
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135549132
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(3-cyanophenyl)acetamide
CID 135809216
N-butyl-2,4-difluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135569960

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide (CID 135735235) is 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The InChIKey is UOGMNBKGMSUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-4-12-24(29(27,28)17-9-7-8-16(13-17)15(2)25)14-20-22-19-11-6-5-10-18(19)21(26)23-20/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,26).
What are the key properties of 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 135735235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).