tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C35H41ClFN5O5S — CID 142488930

IUPACtert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C35H41ClFN5O5S/c1-7-21-16-22(26-18-28(37)29(19-30(26)46-6)41-48(44,45)31-11-9-8-10-27(31)36)17-23-20-38-33(40-32(21)23)39-24-12-14-25(15-13-24)42(5)34(43)47-35(2,3)4/h8-11,16-20,24-25,41H,7,12-15H2,1-6H3,(H,38,39,40)
InChIKeyXSQWUKDZQPXRMA-UHFFFAOYSA-N
MW698.26 g/mol
LogP8.05
Rot. Bonds9

About tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 142488930) has the molecular formula C35H41ClFN5O5S and a molecular weight of 698.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID142488930
Molecular FormulaC35H41ClFN5O5S
Molecular Weight698.26 g/mol
Exact Mass697.25
IUPAC Nametert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C35H41ClFN5O5S/c1-7-21-16-22(26-18-28(37)29(19-30(26)46-6)41-48(44,45)31-11-9-8-10-27(31)36)17-23-20-38-33(40-32(21)23)39-24-12-14-25(15-13-24)42(5)34(43)47-35(2,3)4/h8-11,16-20,24-25,41H,7,12-15H2,1-6H3,(H,38,39,40)
InChIKeyXSQWUKDZQPXRMA-UHFFFAOYSA-N
XLogP8.05
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.26
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 142488930) is tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is XSQWUKDZQPXRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O5S/c1-7-21-16-22(26-18-28(37)29(19-30(26)46-6)41-48(44,45)31-11-9-8-10-27(31)36)17-23-20-38-33(40-32(21)23)39-24-12-14-25(15-13-24)42(5)34(43)47-35(2,3)4/h8-11,16-20,24-25,41H,7,12-15H2,1-6H3,(H,38,39,40).
What are the key properties of tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 698.26 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 142488930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).