5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

C13H17FN4O2S — CID 79900701

IUPAC5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCc1nccn1C
InChIInChI=1S/C13H17FN4O2S/c1-9-11(14)7-10(15)8-12(9)21(19,20)17-4-3-13-16-5-6-18(13)2/h5-8,17H,3-4,15H2,1-2H3
InChIKeyFOEHSRIAQCFCLH-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.97
Rot. Bonds5

About 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 79900701) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
PubChem CID79900701
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCc1nccn1C
InChIInChI=1S/C13H17FN4O2S/c1-9-11(14)7-10(15)8-12(9)21(19,20)17-4-3-13-16-5-6-18(13)2/h5-8,17H,3-4,15H2,1-2H3
InChIKeyFOEHSRIAQCFCLH-UHFFFAOYSA-N
XLogP0.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214865
2-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61215128
2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214726
4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61218136
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
5,6-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 64608216

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (CID 79900701) is 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)NCCc1nccn1C.
What is the InChIKey of 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is FOEHSRIAQCFCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9-11(14)7-10(15)8-12(9)21(19,20)17-4-3-13-16-5-6-18(13)2/h5-8,17H,3-4,15H2,1-2H3.
What are the key properties of 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 79900701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).