3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide

C12H14ClFN4O2S — CID 106018152

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCn2ccnc2)cc(F)c1Cl
InChIInChI=1S/C12H14ClFN4O2S/c13-12-9(7-15)5-10(6-11(12)14)21(19,20)17-2-4-18-3-1-16-8-18/h1,3,5-6,8,17H,2,4,7,15H2
InChIKeyYXAVMLBEDJWGBH-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.11
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (PubChem CID 106018152) has the molecular formula C12H14ClFN4O2S and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
PubChem CID106018152
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCn2ccnc2)cc(F)c1Cl
InChIInChI=1S/C12H14ClFN4O2S/c13-12-9(7-15)5-10(6-11(12)14)21(19,20)17-2-4-18-3-1-16-8-18/h1,3,5-6,8,17H,2,4,7,15H2
InChIKeyYXAVMLBEDJWGBH-UHFFFAOYSA-N
XLogP1.11
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.11
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
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
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-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 106029754
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
3-(aminomethyl)-4-chloro-5-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088755

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (CID 106018152) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCCn2ccnc2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The InChIKey is YXAVMLBEDJWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c13-12-9(7-15)5-10(6-11(12)14)21(19,20)17-2-4-18-3-1-16-8-18/h1,3,5-6,8,17H,2,4,7,15H2.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide has a molecular weight of 332.79 g/mol, XLogP of 1.11, 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-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106018152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).