(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline

C24H22ClF3N2O2S — CID 155937382

IUPAC(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline
SMILESCc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)[C@H](CC(F)(F)F)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c1-17-7-10-20(11-8-17)33(31,32)30-16-29(15-18-5-3-2-4-6-18)23(14-24(26,27)28)21-12-9-19(25)13-22(21)30/h2-13,23H,14-16H2,1H3/t23-/m1/s1
InChIKeyJUHOIJDBSLCIER-HSZRJFAPSA-N
MW494.97 g/mol
LogP6.31
Rot. Bonds5

About (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline

(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline (PubChem CID 155937382) has the molecular formula C24H22ClF3N2O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline.

Molecular Properties

Compound Name(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline
PubChem CID155937382
Molecular FormulaC24H22ClF3N2O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Name(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline
SMILESCc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)[C@H](CC(F)(F)F)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c1-17-7-10-20(11-8-17)33(31,32)30-16-29(15-18-5-3-2-4-6-18)23(14-24(26,27)28)21-12-9-19(25)13-22(21)30/h2-13,23H,14-16H2,1H3/t23-/m1/s1
InChIKeyJUHOIJDBSLCIER-HSZRJFAPSA-N
XLogP6.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline?
The IUPAC name of (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline (CID 155937382) is (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline.
What is the SMILES notation for (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline?
The canonical SMILES for (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline is Cc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)[C@H](CC(F)(F)F)c3ccc(Cl)cc32)cc1.
What is the InChIKey of (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline?
The InChIKey is JUHOIJDBSLCIER-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22ClF3N2O2S/c1-17-7-10-20(11-8-17)33(31,32)30-16-29(15-18-5-3-2-4-6-18)23(14-24(26,27)28)21-12-9-19(25)13-22(21)30/h2-13,23H,14-16H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline?
(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline has a molecular weight of 494.97 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline is sourced from PubChem (CID 155937382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).