N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide

C17H16FN3O3S — CID 135429157

IUPACN-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(10-12-6-8-13(18)9-7-12)11-16-19-15-5-3-2-4-14(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyPGPVNSCEEOGOMS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.02
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide

N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide (PubChem CID 135429157) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide
PubChem CID135429157
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(10-12-6-8-13(18)9-7-12)11-16-19-15-5-3-2-4-14(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyPGPVNSCEEOGOMS-UHFFFAOYSA-N
XLogP2.02
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide (CID 135429157) is N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide?
The InChIKey is PGPVNSCEEOGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-25(23,24)21(10-12-6-8-13(18)9-7-12)11-16-19-15-5-3-2-4-14(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide?
N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide has a molecular weight of 361.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 135429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).