3-N-(4-ethylphenyl)benzene-1,3-disulfonamide

C14H16N2O4S2 — CID 31065784

IUPAC3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H16N2O4S2/c1-2-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(15,17)18/h3-10,16H,2H2,1H3,(H2,15,17,18)
InChIKeyWRFKJFCAZBVFJS-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.70
Rot. Bonds5

About 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide

3-N-(4-ethylphenyl)benzene-1,3-disulfonamide (PubChem CID 31065784) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
PubChem CID31065784
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H16N2O4S2/c1-2-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(15,17)18/h3-10,16H,2H2,1H3,(H2,15,17,18)
InChIKeyWRFKJFCAZBVFJS-UHFFFAOYSA-N
XLogP1.70
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 160503977
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
CID 55512101
3-N-(2-ethylphenyl)benzene-1,3-disulfonamide
CID 30286365
3-(aminomethyl)-N-(4-ethylphenyl)-4-methylbenzenesulfonamide
CID 107236787
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
3-N-(2,3-dihydro-1H-inden-5-yl)benzene-1,3-disulfonamide
CID 30286317
3-N-(3-methoxyphenyl)benzene-1,3-disulfonamide
CID 31064512
N-cyclopropyl-3-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109062324
4-amino-N-(4-ethylphenyl)-3-methoxybenzenesulfonamide
CID 81441768
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
2-amino-N-(4-ethylphenyl)pyrimidine-5-sulfonamide
CID 62142790

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide (CID 31065784) is 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide is CCc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide?
The InChIKey is WRFKJFCAZBVFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-2-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(15,17)18/h3-10,16H,2H2,1H3,(H2,15,17,18).
What are the key properties of 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide?
3-N-(4-ethylphenyl)benzene-1,3-disulfonamide has a molecular weight of 340.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylphenyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 31065784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).