1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea

C18H16ClFN4O3S — CID 53492484

IUPAC1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(-c3ccc(S(N)(=O)=O)cc3)cc(Cl)c2cn1
InChIInChI=1S/C18H16ClFN4O3S/c1-2-22-18(25)24-16-8-13-14(9-23-16)15(19)7-12(17(13)20)10-3-5-11(6-4-10)28(21,26)27/h3-9H,2H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyOMLNSYUNWQMONB-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.48
Rot. Bonds4

About 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea

1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea (PubChem CID 53492484) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea
PubChem CID53492484
Molecular FormulaC18H16ClFN4O3S
Molecular Weight422.87 g/mol
Exact Mass422.06
IUPAC Name1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(-c3ccc(S(N)(=O)=O)cc3)cc(Cl)c2cn1
InChIInChI=1S/C18H16ClFN4O3S/c1-2-22-18(25)24-16-8-13-14(9-23-16)15(19)7-12(17(13)20)10-3-5-11(6-4-10)28(21,26)27/h3-9H,2H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyOMLNSYUNWQMONB-UHFFFAOYSA-N
XLogP3.48
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea 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 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea (CID 53492484) is 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2c(F)c(-c3ccc(S(N)(=O)=O)cc3)cc(Cl)c2cn1.
What is the InChIKey of 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea?
The InChIKey is OMLNSYUNWQMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-2-22-18(25)24-16-8-13-14(9-23-16)15(19)7-12(17(13)20)10-3-5-11(6-4-10)28(21,26)27/h3-9H,2H2,1H3,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea?
1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea has a molecular weight of 422.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 53492484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).