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

C29H30ClFN4O3S — CID 138707071

IUPAC2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C29H30ClFN4O3S/c1-3-18-13-19(14-20-17-32-29(34-28(18)20)33-21-9-5-4-6-10-21)22-15-24(31)25(16-26(22)38-2)35-39(36,37)27-12-8-7-11-23(27)30/h7-8,11-17,21,35H,3-6,9-10H2,1-2H3,(H,32,33,34)
InChIKeyIUXRVEPNKQJQPV-UHFFFAOYSA-N
MW569.10 g/mol
LogP7.21
Rot. Bonds8

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

2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (PubChem CID 138707071) has the molecular formula C29H30ClFN4O3S and a molecular weight of 569.10 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
PubChem CID138707071
Molecular FormulaC29H30ClFN4O3S
Molecular Weight569.10 g/mol
Exact Mass568.17
IUPAC Name2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C29H30ClFN4O3S/c1-3-18-13-19(14-20-17-32-29(34-28(18)20)33-21-9-5-4-6-10-21)22-15-24(31)25(16-26(22)38-2)35-39(36,37)27-12-8-7-11-23(27)30/h7-8,11-17,21,35H,3-6,9-10H2,1-2H3,(H,32,33,34)
InChIKeyIUXRVEPNKQJQPV-UHFFFAOYSA-N
XLogP7.21
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (CID 138707071) is 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCCCC3)nc12.
What is the InChIKey of 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is IUXRVEPNKQJQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3S/c1-3-18-13-19(14-20-17-32-29(34-28(18)20)33-21-9-5-4-6-10-21)22-15-24(31)25(16-26(22)38-2)35-39(36,37)27-12-8-7-11-23(27)30/h7-8,11-17,21,35H,3-6,9-10H2,1-2H3,(H,32,33,34).
What are the key properties of 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 569.10 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 138707071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).