2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

C31H35ClFN5O3S — CID 137352472

IUPAC2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H35ClFN5O3S/c1-5-19-14-20(15-21-18-34-31(36-30(19)21)35-22-10-12-23(13-11-22)38(2)3)24-16-26(33)27(17-28(24)41-4)37-42(39,40)29-9-7-6-8-25(29)32/h6-9,14-18,22-23,37H,5,10-13H2,1-4H3,(H,34,35,36)
InChIKeyIXCIYEBJFGTYRL-UHFFFAOYSA-N
MW612.17 g/mol
LogP6.75
Rot. Bonds9

About 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (PubChem CID 137352472) has the molecular formula C31H35ClFN5O3S and a molecular weight of 612.17 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
PubChem CID137352472
Molecular FormulaC31H35ClFN5O3S
Molecular Weight612.17 g/mol
Exact Mass611.21
IUPAC Name2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H35ClFN5O3S/c1-5-19-14-20(15-21-18-34-31(36-30(19)21)35-22-10-12-23(13-11-22)38(2)3)24-16-26(33)27(17-28(24)41-4)37-42(39,40)29-9-7-6-8-25(29)32/h6-9,14-18,22-23,37H,5,10-13H2,1-4H3,(H,34,35,36)
InChIKeyIXCIYEBJFGTYRL-UHFFFAOYSA-N
XLogP6.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (CID 137352472) is 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is IXCIYEBJFGTYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O3S/c1-5-19-14-20(15-21-18-34-31(36-30(19)21)35-22-10-12-23(13-11-22)38(2)3)24-16-26(33)27(17-28(24)41-4)37-42(39,40)29-9-7-6-8-25(29)32/h6-9,14-18,22-23,37H,5,10-13H2,1-4H3,(H,34,35,36).
What are the key properties of 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 612.17 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 137352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).