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

C13H16N2O4S3 — CID 1168553

IUPAC4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h3-9,14H,10H2,1-2H3
InChIKeyGEBJFAVRTRYHBI-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.48
Rot. Bonds6

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

4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1168553) has the molecular formula C13H16N2O4S3 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1168553
Molecular FormulaC13H16N2O4S3
Molecular Weight360.48 g/mol
Exact Mass360.03
IUPAC Name4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h3-9,14H,10H2,1-2H3
InChIKeyGEBJFAVRTRYHBI-UHFFFAOYSA-N
XLogP1.48
TPSA83.55 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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 1168553) is 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is GEBJFAVRTRYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h3-9,14H,10H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 360.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1168553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).