2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide

C27H27ClFN5O2S — CID 138707719

IUPAC2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C27H27ClFN5O2S/c1-2-17-12-18(13-20-16-31-27(33-25(17)20)32-21-8-4-3-5-9-21)19-14-23(29)26(30-15-19)34-37(35,36)24-11-7-6-10-22(24)28/h6-7,10-16,21H,2-5,8-9H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyWQTHMUOBJKYEJP-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.59
Rot. Bonds7

About 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide (PubChem CID 138707719) has the molecular formula C27H27ClFN5O2S and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
PubChem CID138707719
Molecular FormulaC27H27ClFN5O2S
Molecular Weight540.06 g/mol
Exact Mass539.16
IUPAC Name2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C27H27ClFN5O2S/c1-2-17-12-18(13-20-16-31-27(33-25(17)20)32-21-8-4-3-5-9-21)19-14-23(29)26(30-15-19)34-37(35,36)24-11-7-6-10-22(24)28/h6-7,10-16,21H,2-5,8-9H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyWQTHMUOBJKYEJP-UHFFFAOYSA-N
XLogP6.59
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide (CID 138707719) is 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide is CCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12.
What is the InChIKey of 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The InChIKey is WQTHMUOBJKYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2S/c1-2-17-12-18(13-20-16-31-27(33-25(17)20)32-21-8-4-3-5-9-21)19-14-23(29)26(30-15-19)34-37(35,36)24-11-7-6-10-22(24)28/h6-7,10-16,21H,2-5,8-9H2,1H3,(H,30,34)(H,31,32,33).
What are the key properties of 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide has a molecular weight of 540.06 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).