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

C22H14ClF4N3O3S — CID 41077351

IUPACN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H14ClF4N3O3S/c1-12-28-19-5-3-2-4-15(19)21(31)30(12)13-6-8-17(23)20(10-13)29-34(32,33)14-7-9-18(24)16(11-14)22(25,26)27/h2-11,29H,1H3
InChIKeyMQBWAYXRAPMFEK-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.31
Rot. Bonds4

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

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 41077351) has the molecular formula C22H14ClF4N3O3S and a molecular weight of 511.88 g/mol. Its IUPAC name is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID41077351
Molecular FormulaC22H14ClF4N3O3S
Molecular Weight511.88 g/mol
Exact Mass511.04
IUPAC NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H14ClF4N3O3S/c1-12-28-19-5-3-2-4-15(19)21(31)30(12)13-6-8-17(23)20(10-13)29-34(32,33)14-7-9-18(24)16(11-14)22(25,26)27/h2-11,29H,1H3
InChIKeyMQBWAYXRAPMFEK-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

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 41077373
2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41077451
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 16803597
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
CID 41077366
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 43995520
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41077348
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-methylbenzenesulfonamide
CID 43995526
3-chloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41004157
3-[3-(dimethylsulfamoylamino)-4-fluorophenyl]-2-methyl-4-oxoquinazoline
CID 7593132
3-chloro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16803205
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 41077190
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 N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 41077351) is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MQBWAYXRAPMFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3S/c1-12-28-19-5-3-2-4-15(19)21(31)30(12)13-6-8-17(23)20(10-13)29-34(32,33)14-7-9-18(24)16(11-14)22(25,26)27/h2-11,29H,1H3.
What are the key properties of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(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 N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 41077351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).