3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide

C17H17N3O4S3 — CID 2161811

IUPAC3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C
InChIInChI=1S/C17H17N3O4S3/c1-12-3-6-16(11-13(12)2)27(23,24)19-14-4-7-15(8-5-14)26(21,22)20-17-18-9-10-25-17/h3-11,19H,1-2H3,(H,18,20)
InChIKeyBKEUUBJWPIQHHV-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.36
Rot. Bonds6

About 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide

3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 2161811) has the molecular formula C17H17N3O4S3 and a molecular weight of 423.54 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID2161811
Molecular FormulaC17H17N3O4S3
Molecular Weight423.54 g/mol
Exact Mass423.04
IUPAC Name3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C
InChIInChI=1S/C17H17N3O4S3/c1-12-3-6-16(11-13(12)2)27(23,24)19-14-4-7-15(8-5-14)26(21,22)20-17-18-9-10-25-17/h3-11,19H,1-2H3,(H,18,20)
InChIKeyBKEUUBJWPIQHHV-UHFFFAOYSA-N
XLogP3.36
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide (CID 2161811) is 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is BKEUUBJWPIQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S3/c1-12-3-6-16(11-13(12)2)27(23,24)19-14-4-7-15(8-5-14)26(21,22)20-17-18-9-10-25-17/h3-11,19H,1-2H3,(H,18,20).
What are the key properties of 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2161811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).