2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

C29H30ClF3N6O3S — CID 138676720

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF3N6O3S/c1-39(2)20-10-8-19(9-11-20)35-28-34-16-18-14-17(15-22(26(18)37-28)29(31,32)33)21-12-13-25(36-27(21)42-3)38-43(40,41)24-7-5-4-6-23(24)30/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,36,38)(H,34,35,37)
InChIKeyBOSJMLMGRVOPHP-UHFFFAOYSA-N
MW635.11 g/mol
LogP6.46
Rot. Bonds8

About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138676720) has the molecular formula C29H30ClF3N6O3S and a molecular weight of 635.11 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138676720
Molecular FormulaC29H30ClF3N6O3S
Molecular Weight635.11 g/mol
Exact Mass634.17
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF3N6O3S/c1-39(2)20-10-8-19(9-11-20)35-28-34-16-18-14-17(15-22(26(18)37-28)29(31,32)33)21-12-13-25(36-27(21)42-3)38-43(40,41)24-7-5-4-6-23(24)30/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,36,38)(H,34,35,37)
InChIKeyBOSJMLMGRVOPHP-UHFFFAOYSA-N
XLogP6.46
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide 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 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138676720) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is BOSJMLMGRVOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O3S/c1-39(2)20-10-8-19(9-11-20)35-28-34-16-18-14-17(15-22(26(18)37-28)29(31,32)33)21-12-13-25(36-27(21)42-3)38-43(40,41)24-7-5-4-6-23(24)30/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,36,38)(H,34,35,37).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 635.11 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).