4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

C13H16N2O4S3 — CID 130358029

IUPAC4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIInChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)12-6-4-11(5-7-12)21(16,17)13-8-3-10(9-14)20-13/h3-8H,9,14H2,1-2H3
InChIKeyPMRFSPCOEVKMMR-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.29
Rot. Bonds5

About 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (PubChem CID 130358029) has the molecular formula C13H16N2O4S3 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
PubChem CID130358029
Molecular FormulaC13H16N2O4S3
Molecular Weight360.48 g/mol
Exact Mass360.03
IUPAC Name4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIInChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)12-6-4-11(5-7-12)21(16,17)13-8-3-10(9-14)20-13/h3-8H,9,14H2,1-2H3
InChIKeyPMRFSPCOEVKMMR-UHFFFAOYSA-N
XLogP1.29
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (CID 130358029) is 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.
What is the InChIKey of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is PMRFSPCOEVKMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S3/c1-15(2)22(18,19)12-6-4-11(5-7-12)21(16,17)13-8-3-10(9-14)20-13/h3-8H,9,14H2,1-2H3.
What are the key properties of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 360.48 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130358029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).