N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide

C28H31N5O2S — CID 166740466

IUPACN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)nc2C)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C28H31N5O2S/c1-3-20-16-21(17-22-18-29-28(32-27(20)22)31-23-10-6-4-7-11-23)25-14-15-26(30-19(25)2)33-36(34,35)24-12-8-5-9-13-24/h5,8-9,12-18,23H,3-4,6-7,10-11H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyIHXDOYIMZKJUQK-UHFFFAOYSA-N
MW501.66 g/mol
LogP6.11
Rot. Bonds7

About N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide

N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 166740466) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID166740466
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC NameN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)nc2C)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C28H31N5O2S/c1-3-20-16-21(17-22-18-29-28(32-27(20)22)31-23-10-6-4-7-11-23)25-14-15-26(30-19(25)2)33-36(34,35)24-12-8-5-9-13-24/h5,8-9,12-18,23H,3-4,6-7,10-11H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyIHXDOYIMZKJUQK-UHFFFAOYSA-N
XLogP6.11
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide (CID 166740466) is N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)nc2C)cc2cnc(NC3CCCCC3)nc12.
What is the InChIKey of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is IHXDOYIMZKJUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-3-20-16-21(17-22-18-29-28(32-27(20)22)31-23-10-6-4-7-11-23)25-14-15-26(30-19(25)2)33-36(34,35)24-12-8-5-9-13-24/h5,8-9,12-18,23H,3-4,6-7,10-11H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 501.66 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 166740466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).