4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C13H16N2O4S3 — CID 26530442

IUPAC4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1cccs1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N2O4S3/c1-2-15(10-11-4-3-9-20-11)22(18,19)13-7-5-12(6-8-13)21(14,16)17/h3-9H,2,10H2,1H3,(H2,14,16,17)
InChIKeyFXUXXTBXLNDQCL-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.61
Rot. Bonds6

About 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 26530442) has the molecular formula C13H16N2O4S3 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID26530442
Molecular FormulaC13H16N2O4S3
Molecular Weight360.48 g/mol
Exact Mass360.03
IUPAC Name4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1cccs1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N2O4S3/c1-2-15(10-11-4-3-9-20-11)22(18,19)13-7-5-12(6-8-13)21(14,16)17/h3-9H,2,10H2,1H3,(H2,14,16,17)
InChIKeyFXUXXTBXLNDQCL-UHFFFAOYSA-N
XLogP1.61
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
N-ethyl-4-(methylamino)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437377
4-cyano-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 30171718
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646
3-bromo-N-ethyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60656239
N-ethyl-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 60681457
N-ethyl-2-hydrazinyl-N-(thiophen-2-ylmethyl)pyrimidine-5-sulfonamide
CID 61438022
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
6-cyano-N-ethyl-N-(thiophen-2-ylmethyl)pyridine-3-sulfonamide
CID 115602484
2-[[sulfamoyl(thiophen-2-ylmethyl)amino]methyl]thiophene
CID 112684189
N-ethyl-2-hydrazinyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437971
2,4,6-trichloro-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55870758

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 26530442) is 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is FXUXXTBXLNDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S3/c1-2-15(10-11-4-3-9-20-11)22(18,19)13-7-5-12(6-8-13)21(14,16)17/h3-9H,2,10H2,1H3,(H2,14,16,17).
What are the key properties of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 360.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 26530442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).