2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

C30H33ClFN5O3S — CID 137351564

IUPAC2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(NC)CC3)nc12
InChIInChI=1S/C30H33ClFN5O3S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-22-11-9-21(33-2)10-12-22)23-15-25(32)26(16-27(23)40-3)37-41(38,39)28-8-6-5-7-24(28)31/h5-8,13-17,21-22,33,37H,4,9-12H2,1-3H3,(H,34,35,36)
InChIKeyJQCGWTQAXNTHRS-UHFFFAOYSA-N
MW598.14 g/mol
LogP6.40
Rot. Bonds9

About 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (PubChem CID 137351564) has the molecular formula C30H33ClFN5O3S and a molecular weight of 598.14 g/mol. Its IUPAC name is 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
PubChem CID137351564
Molecular FormulaC30H33ClFN5O3S
Molecular Weight598.14 g/mol
Exact Mass597.20
IUPAC Name2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(NC)CC3)nc12
InChIInChI=1S/C30H33ClFN5O3S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-22-11-9-21(33-2)10-12-22)23-15-25(32)26(16-27(23)40-3)37-41(38,39)28-8-6-5-7-24(28)31/h5-8,13-17,21-22,33,37H,4,9-12H2,1-3H3,(H,34,35,36)
InChIKeyJQCGWTQAXNTHRS-UHFFFAOYSA-N
XLogP6.40
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (CID 137351564) is 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.
What is the InChIKey of 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is JQCGWTQAXNTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-22-11-9-21(33-2)10-12-22)23-15-25(32)26(16-27(23)40-3)37-41(38,39)28-8-6-5-7-24(28)31/h5-8,13-17,21-22,33,37H,4,9-12H2,1-3H3,(H,34,35,36).
What are the key properties of 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 598.14 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 137351564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).