3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide

C18H18FN3O3S2 — CID 56568154

IUPAC3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C18H18FN3O3S2/c1-20-27(24,25)12-6-11-26-18-21-15-9-4-2-7-13(15)17(23)22(18)16-10-5-3-8-14(16)19/h2-5,7-10,20H,6,11-12H2,1H3
InChIKeySLFZHNJAWIXVHP-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.56
Rot. Bonds7

About 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide

3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide (PubChem CID 56568154) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
PubChem CID56568154
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C18H18FN3O3S2/c1-20-27(24,25)12-6-11-26-18-21-15-9-4-2-7-13(15)17(23)22(18)16-10-5-3-8-14(16)19/h2-5,7-10,20H,6,11-12H2,1H3
InChIKeySLFZHNJAWIXVHP-UHFFFAOYSA-N
XLogP2.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 8873760
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
N-ethyl-2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491356
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N,N-dimethylacetamide
CID 9491359
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 3988661
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2098057

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide (CID 56568154) is 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide?
The InChIKey is SLFZHNJAWIXVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-20-27(24,25)12-6-11-26-18-21-15-9-4-2-7-13(15)17(23)22(18)16-10-5-3-8-14(16)19/h2-5,7-10,20H,6,11-12H2,1H3.
What are the key properties of 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide?
3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide has a molecular weight of 407.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 56568154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).