N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

C22H20N2O6S5 — CID 3453501

IUPACN-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1
InChIInChI=1S/C22H20N2O6S5/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-14,23-24H,15-16H2
InChIKeyWJRHTIHKPVDPHJ-UHFFFAOYSA-N
MW568.75 g/mol
LogP3.60
Rot. Bonds10

About N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 3453501) has the molecular formula C22H20N2O6S5 and a molecular weight of 568.75 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID3453501
Molecular FormulaC22H20N2O6S5
Molecular Weight568.75 g/mol
Exact Mass567.99
IUPAC NameN-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1
InChIInChI=1S/C22H20N2O6S5/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-14,23-24H,15-16H2
InChIKeyWJRHTIHKPVDPHJ-UHFFFAOYSA-N
XLogP3.60
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
3-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43363753
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
2-oxo-N-(thiophen-2-ylmethyl)chromene-6-sulfonamide
CID 2987974
4-iodo-3-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35202847
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 53095647
2-amino-N-(thiophen-2-ylmethyl)quinoline-6-sulfonamide
CID 62143229
5,6-dichloro-N-(thiophen-2-ylmethyl)pyridine-3-sulfonamide
CID 64622728

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (CID 3453501) is N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is O=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is WJRHTIHKPVDPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S5/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-14,23-24H,15-16H2.
What are the key properties of N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 568.75 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 3453501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).