3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide

C11H14N4O4S2 — CID 65231464

IUPAC3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C11H14N4O4S2/c12-20(16,17)10-2-1-3-11(6-10)21(18,19)15-5-4-9-7-13-8-14-9/h1-3,6-8,15H,4-5H2,(H,13,14)(H2,12,16,17)
InChIKeyMRZOTQOJSSZZKL-UHFFFAOYSA-N
MW330.39 g/mol
LogP-0.42
Rot. Bonds6

About 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide

3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide (PubChem CID 65231464) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
PubChem CID65231464
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C11H14N4O4S2/c12-20(16,17)10-2-1-3-11(6-10)21(18,19)15-5-4-9-7-13-8-14-9/h1-3,6-8,15H,4-5H2,(H,13,14)(H2,12,16,17)
InChIKeyMRZOTQOJSSZZKL-UHFFFAOYSA-N
XLogP-0.42
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
3-N-(2-pyridin-3-ylethyl)benzene-1,3-disulfonamide
CID 55560053
N-[2-(1H-imidazol-5-yl)ethyl]-1-methylpyrrole-3-sulfonamide
CID 65231514
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
CID 65230879
N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 65231374
2-amino-6-chloro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65230688
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 40559388
5-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-2-methoxybenzamide
CID 146024582
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65231835
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide (CID 65231464) is 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide?
The InChIKey is MRZOTQOJSSZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c12-20(16,17)10-2-1-3-11(6-10)21(18,19)15-5-4-9-7-13-8-14-9/h1-3,6-8,15H,4-5H2,(H,13,14)(H2,12,16,17).
What are the key properties of 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide?
3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide has a molecular weight of 330.39 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 65231464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).