4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

C25H24ClN3O3S — CID 42720229

IUPAC4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCc1ccc(C)c(-n2c(C(C)N(C)S(=O)(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H24ClN3O3S/c1-16-9-10-17(2)23(15-16)29-24(27-22-8-6-5-7-21(22)25(29)30)18(3)28(4)33(31,32)20-13-11-19(26)12-14-20/h5-15,18H,1-4H3
InChIKeyQQMMAJICYRJOQN-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.04
Rot. Bonds5

About 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 42720229) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID42720229
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCc1ccc(C)c(-n2c(C(C)N(C)S(=O)(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H24ClN3O3S/c1-16-9-10-17(2)23(15-16)29-24(27-22-8-6-5-7-21(22)25(29)30)18(3)28(4)33(31,32)20-13-11-19(26)12-14-20/h5-15,18H,1-4H3
InChIKeyQQMMAJICYRJOQN-UHFFFAOYSA-N
XLogP5.04
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690117
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 66689029
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2,2-trimethylpropanamide
CID 42720205
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
4-methoxy-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 66689067
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenylethenesulfonamide
CID 66690789
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-sulfonamide
CID 42720888
N-[1-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 10289039
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide
CID 66689273
3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42720657

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (CID 42720229) is 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is Cc1ccc(C)c(-n2c(C(C)N(C)S(=O)(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is QQMMAJICYRJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-16-9-10-17(2)23(15-16)29-24(27-22-8-6-5-7-21(22)25(29)30)18(3)28(4)33(31,32)20-13-11-19(26)12-14-20/h5-15,18H,1-4H3.
What are the key properties of 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 482.01 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 42720229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).