3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide

C14H20N4O2S — CID 106018089

IUPAC3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCn2ccnc2)cc1CN
InChIInChI=1S/C14H20N4O2S/c1-2-12-3-4-14(9-13(12)10-15)21(19,20)17-6-8-18-7-5-16-11-18/h3-5,7,9,11,17H,2,6,8,10,15H2,1H3
InChIKeyWVOJUKXWZJNTAJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.88
Rot. Bonds7

About 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide

3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide (PubChem CID 106018089) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
PubChem CID106018089
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCn2ccnc2)cc1CN
InChIInChI=1S/C14H20N4O2S/c1-2-12-3-4-14(9-13(12)10-15)21(19,20)17-6-8-18-7-5-16-11-18/h3-5,7,9,11,17H,2,6,8,10,15H2,1H3
InChIKeyWVOJUKXWZJNTAJ-UHFFFAOYSA-N
XLogP0.88
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018159
5-(aminomethyl)-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018079
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
2-(aminomethyl)-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018063
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
N-(2-imidazol-1-ylethyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62151053

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide (CID 106018089) is 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide is CCc1ccc(S(=O)(=O)NCCn2ccnc2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The InChIKey is WVOJUKXWZJNTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-2-12-3-4-14(9-13(12)10-15)21(19,20)17-6-8-18-7-5-16-11-18/h3-5,7,9,11,17H,2,6,8,10,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106018089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).