N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide

C30H31F3N4O3S — CID 146603651

IUPACN-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2C)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C30H31F3N4O3S/c1-3-20-16-21(17-22-18-34-29(36-28(20)22)35-23-9-5-4-6-10-23)25-14-13-24(15-19(25)2)37-41(38,39)27-12-8-7-11-26(27)40-30(31,32)33/h7-8,11-18,23,37H,3-6,9-10H2,1-2H3,(H,34,35,36)
InChIKeyWLQCXCCLSXVSML-UHFFFAOYSA-N
MW584.66 g/mol
LogP7.61
Rot. Bonds8

About N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 146603651) has the molecular formula C30H31F3N4O3S and a molecular weight of 584.66 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID146603651
Molecular FormulaC30H31F3N4O3S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC NameN-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2C)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C30H31F3N4O3S/c1-3-20-16-21(17-22-18-34-29(36-28(20)22)35-23-9-5-4-6-10-23)25-14-13-24(15-19(25)2)37-41(38,39)27-12-8-7-11-26(27)40-30(31,32)33/h7-8,11-18,23,37H,3-6,9-10H2,1-2H3,(H,34,35,36)
InChIKeyWLQCXCCLSXVSML-UHFFFAOYSA-N
XLogP7.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 146603651) is N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2C)cc2cnc(NC3CCCCC3)nc12.
What is the InChIKey of N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WLQCXCCLSXVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S/c1-3-20-16-21(17-22-18-34-29(36-28(20)22)35-23-9-5-4-6-10-23)25-14-13-24(15-19(25)2)37-41(38,39)27-12-8-7-11-26(27)40-30(31,32)33/h7-8,11-18,23,37H,3-6,9-10H2,1-2H3,(H,34,35,36).
What are the key properties of N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 584.66 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 146603651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).