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

C12H15ClN4O2S — CID 106018159

IUPAC3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1Cl
InChIInChI=1S/C12H15ClN4O2S/c13-12-2-1-11(7-10(12)8-14)20(18,19)16-4-6-17-5-3-15-9-17/h1-3,5,7,9,16H,4,6,8,14H2
InChIKeyULCAMYZEHHZSMU-UHFFFAOYSA-N
MW314.80 g/mol
LogP0.97
Rot. Bonds6

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

3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (PubChem CID 106018159) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
PubChem CID106018159
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1Cl
InChIInChI=1S/C12H15ClN4O2S/c13-12-2-1-11(7-10(12)8-14)20(18,19)16-4-6-17-5-3-15-9-17/h1-3,5,7,9,16H,4,6,8,14H2
InChIKeyULCAMYZEHHZSMU-UHFFFAOYSA-N
XLogP0.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
2-(aminomethyl)-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018063
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
5-(aminomethyl)-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018079
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (CID 106018159) is 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The InChIKey is ULCAMYZEHHZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c13-12-2-1-11(7-10(12)8-14)20(18,19)16-4-6-17-5-3-15-9-17/h1-3,5,7,9,16H,4,6,8,14H2.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide has a molecular weight of 314.80 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106018159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).