5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

C22H24N2O6S3 — CID 57430146

IUPAC5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H24N2O6S3/c1-2-18-10-13-21(31(25,26)19-6-4-3-5-7-19)16-22(18)33(29,30)24-15-14-17-8-11-20(12-9-17)32(23,27)28/h3-13,16,24H,2,14-15H2,1H3,(H2,23,27,28)
InChIKeyMVRUUPJWDVIXLX-UHFFFAOYSA-N
MW508.64 g/mol
LogP2.25
Rot. Bonds9

About 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 57430146) has the molecular formula C22H24N2O6S3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID57430146
Molecular FormulaC22H24N2O6S3
Molecular Weight508.64 g/mol
Exact Mass508.08
IUPAC Name5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H24N2O6S3/c1-2-18-10-13-21(31(25,26)19-6-4-3-5-7-19)16-22(18)33(29,30)24-15-14-17-8-11-20(12-9-17)32(23,27)28/h3-13,16,24H,2,14-15H2,1H3,(H2,23,27,28)
InChIKeyMVRUUPJWDVIXLX-UHFFFAOYSA-N
XLogP2.25
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzenesulfonyl)-2-ethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 57430153
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997
N-[2-(4-sulfamoylphenyl)ethyl]naphthalene-1-sulfonamide
CID 5194103
4-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 2442104
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
2,5-dichloro-N-[2-(4-sulfamoylphenyl)ethyl]thiophene-3-sulfonamide
CID 39792284
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 57430116
5-(benzenesulfonyl)-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 25180257
1-benzyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-4-sulfonamide
CID 42283119
3-(benzenesulfonyl)-N-[2-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 11978291

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 57430146) is 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is MVRUUPJWDVIXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S3/c1-2-18-10-13-21(31(25,26)19-6-4-3-5-7-19)16-22(18)33(29,30)24-15-14-17-8-11-20(12-9-17)32(23,27)28/h3-13,16,24H,2,14-15H2,1H3,(H2,23,27,28).
What are the key properties of 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 508.64 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 57430146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).