1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea

C20H14ClFN4O6S3 — CID 67966292

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
SMILESNS(=O)(=O)c1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H14ClFN4O6S3/c21-17-5-6-18(33-17)35(31,32)25-20(28)24-12-2-4-16(15(22)9-12)26-8-7-11-1-3-13(34(23,29)30)10-14(11)19(26)27/h1-10H,(H2,23,29,30)(H2,24,25,28)
InChIKeyINMUBSDZYFTBCZ-UHFFFAOYSA-N
MW557.01 g/mol
LogP3.00
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea (PubChem CID 67966292) has the molecular formula C20H14ClFN4O6S3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
PubChem CID67966292
Molecular FormulaC20H14ClFN4O6S3
Molecular Weight557.01 g/mol
Exact Mass555.97
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
SMILESNS(=O)(=O)c1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H14ClFN4O6S3/c21-17-5-6-18(33-17)35(31,32)25-20(28)24-12-2-4-16(15(22)9-12)26-8-7-11-1-3-13(34(23,29)30)10-14(11)19(26)27/h1-10H,(H2,23,29,30)(H2,24,25,28)
InChIKeyINMUBSDZYFTBCZ-UHFFFAOYSA-N
XLogP3.00
TPSA157.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea (CID 67966292) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea is NS(=O)(=O)c1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea?
The InChIKey is INMUBSDZYFTBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O6S3/c21-17-5-6-18(33-17)35(31,32)25-20(28)24-12-2-4-16(15(22)9-12)26-8-7-11-1-3-13(34(23,29)30)10-14(11)19(26)27/h1-10H,(H2,23,29,30)(H2,24,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea has a molecular weight of 557.01 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 67966292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).