[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid

C31H33ClFN5O5S — CID 137351743

IUPAC[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)O)CC3)nc12
InChIInChI=1S/C31H33ClFN5O5S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-21-9-11-22(12-10-21)38(2)31(39)40)23-15-25(33)26(16-27(23)43-3)37-44(41,42)28-8-6-5-7-24(28)32/h5-8,13-17,21-22,37H,4,9-12H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyRKCXSUCLSFIULG-UHFFFAOYSA-N
MW642.15 g/mol
LogP6.79
Rot. Bonds9

About [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid

[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid (PubChem CID 137351743) has the molecular formula C31H33ClFN5O5S and a molecular weight of 642.15 g/mol. Its IUPAC name is [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid
PubChem CID137351743
Molecular FormulaC31H33ClFN5O5S
Molecular Weight642.15 g/mol
Exact Mass641.19
IUPAC Name[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)O)CC3)nc12
InChIInChI=1S/C31H33ClFN5O5S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-21-9-11-22(12-10-21)38(2)31(39)40)23-15-25(33)26(16-27(23)43-3)37-44(41,42)28-8-6-5-7-24(28)32/h5-8,13-17,21-22,37H,4,9-12H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyRKCXSUCLSFIULG-UHFFFAOYSA-N
XLogP6.79
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid (CID 137351743) is [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N(C)C(=O)O)CC3)nc12.
What is the InChIKey of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid?
The InChIKey is RKCXSUCLSFIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O5S/c1-4-18-13-19(14-20-17-34-30(36-29(18)20)35-21-9-11-22(12-10-21)38(2)31(39)40)23-15-25(33)26(16-27(23)43-3)37-44(41,42)28-8-6-5-7-24(28)32/h5-8,13-17,21-22,37H,4,9-12H2,1-3H3,(H,39,40)(H,34,35,36).
What are the key properties of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid?
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid has a molecular weight of 642.15 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 137351743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).