4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

C13H18N4O2S — CID 64516922

IUPAC4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)N(C)Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-10(14)11-3-5-12(6-4-11)20(18,19)17(2)9-13-15-7-8-16-13/h3-8,10H,9,14H2,1-2H3,(H,15,16)
InChIKeyIDLDRBBJWMERRA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.25
Rot. Bonds5

About 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 64516922) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID64516922
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)N(C)Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-10(14)11-3-5-12(6-4-11)20(18,19)17(2)9-13-15-7-8-16-13/h3-8,10H,9,14H2,1-2H3,(H,15,16)
InChIKeyIDLDRBBJWMERRA-UHFFFAOYSA-N
XLogP1.25
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (CID 64516922) is 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is CC(N)c1ccc(S(=O)(=O)N(C)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is IDLDRBBJWMERRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10(14)11-3-5-12(6-4-11)20(18,19)17(2)9-13-15-7-8-16-13/h3-8,10H,9,14H2,1-2H3,(H,15,16).
What are the key properties of 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 64516922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).