2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide

C22H14ClF4N3O3S — CID 41077451

IUPAC2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C22H14ClF4N3O3S/c1-12-28-18-5-3-2-4-15(18)21(31)30(12)14-7-9-17(24)19(11-14)29-34(32,33)20-10-13(22(25,26)27)6-8-16(20)23/h2-11,29H,1H3
InChIKeyOFXQOMAEGIPYMC-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.31
Rot. Bonds4

About 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 41077451) has the molecular formula C22H14ClF4N3O3S and a molecular weight of 511.88 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID41077451
Molecular FormulaC22H14ClF4N3O3S
Molecular Weight511.88 g/mol
Exact Mass511.04
IUPAC Name2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C22H14ClF4N3O3S/c1-12-28-18-5-3-2-4-15(18)21(31)30(12)14-7-9-17(24)19(11-14)29-34(32,33)20-10-13(22(25,26)27)6-8-16(20)23/h2-11,29H,1H3
InChIKeyOFXQOMAEGIPYMC-UHFFFAOYSA-N
XLogP5.31
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41004183
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 41077351
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-methylbenzenesulfonamide
CID 43995526
3-[3-(dimethylsulfamoylamino)-4-fluorophenyl]-2-methyl-4-oxoquinazoline
CID 7593132
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 41077190
5-bromo-2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077291
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 41077373
2-chloro-N-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 51557780
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylquinazolin-4-one;hydrochloride
CID 24845750
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
CID 41077366
2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16799885
2,5-dichloro-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide (CID 41077451) is 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OFXQOMAEGIPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3S/c1-12-28-18-5-3-2-4-15(18)21(31)30(12)14-7-9-17(24)19(11-14)29-34(32,33)20-10-13(22(25,26)27)6-8-16(20)23/h2-11,29H,1H3.
What are the key properties of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 511.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 41077451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).