tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

C33H36ClF3N6O5S — CID 146603615

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C33H36ClF3N6O5S/c1-5-19-16-20(24-14-15-27(41-29(24)47-33(35,36)37)43-49(45,46)26-9-7-6-8-25(26)34)17-21-18-38-30(42-28(19)21)39-22-10-12-23(13-11-22)40-31(44)48-32(2,3)4/h6-9,14-18,22-23H,5,10-13H2,1-4H3,(H,40,44)(H,41,43)(H,38,39,42)
InChIKeyLUQPUYMSIFPPFT-UHFFFAOYSA-N
MW721.20 g/mol
LogP7.85
Rot. Bonds9

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146603615) has the molecular formula C33H36ClF3N6O5S and a molecular weight of 721.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID146603615
Molecular FormulaC33H36ClF3N6O5S
Molecular Weight721.20 g/mol
Exact Mass720.21
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C33H36ClF3N6O5S/c1-5-19-16-20(24-14-15-27(41-29(24)47-33(35,36)37)43-49(45,46)26-9-7-6-8-25(26)34)17-21-18-38-30(42-28(19)21)39-22-10-12-23(13-11-22)40-31(44)48-32(2,3)4/h6-9,14-18,22-23H,5,10-13H2,1-4H3,(H,40,44)(H,41,43)(H,38,39,42)
InChIKeyLUQPUYMSIFPPFT-UHFFFAOYSA-N
XLogP7.85
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.20
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate 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 tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 146603615) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is LUQPUYMSIFPPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N6O5S/c1-5-19-16-20(24-14-15-27(41-29(24)47-33(35,36)37)43-49(45,46)26-9-7-6-8-25(26)34)17-21-18-38-30(42-28(19)21)39-22-10-12-23(13-11-22)40-31(44)48-32(2,3)4/h6-9,14-18,22-23H,5,10-13H2,1-4H3,(H,40,44)(H,41,43)(H,38,39,42).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 721.20 g/mol, XLogP of 7.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146603615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).