N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide

C28H28ClF3N6O3S — CID 137352102

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H28ClF3N6O3S/c1-2-16-13-17(14-18-15-34-27(37-25(16)18)35-20-9-7-19(33)8-10-20)21-11-12-24(36-26(21)41-28(30,31)32)38-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-15,19-20H,2,7-10,33H2,1H3,(H,36,38)(H,34,35,37)
InChIKeyGHHVQKZAPLZUJQ-UHFFFAOYSA-N
MW621.09 g/mol
LogP6.29
Rot. Bonds8

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137352102) has the molecular formula C28H28ClF3N6O3S and a molecular weight of 621.09 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137352102
Molecular FormulaC28H28ClF3N6O3S
Molecular Weight621.09 g/mol
Exact Mass620.16
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H28ClF3N6O3S/c1-2-16-13-17(14-18-15-34-27(37-25(16)18)35-20-9-7-19(33)8-10-20)21-11-12-24(36-26(21)41-28(30,31)32)38-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-15,19-20H,2,7-10,33H2,1H3,(H,36,38)(H,34,35,37)
InChIKeyGHHVQKZAPLZUJQ-UHFFFAOYSA-N
XLogP6.29
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137352102) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is GHHVQKZAPLZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3S/c1-2-16-13-17(14-18-15-34-27(37-25(16)18)35-20-9-7-19(33)8-10-20)21-11-12-24(36-26(21)41-28(30,31)32)38-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-15,19-20H,2,7-10,33H2,1H3,(H,36,38)(H,34,35,37).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 621.09 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137352102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).