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

C11H12ClFN4O2S — CID 61326745

IUPAC5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)NCCn2ccnc2)c1
InChIInChI=1S/C11H12ClFN4O2S/c12-9-5-8(14)6-10(11(9)13)20(18,19)16-2-4-17-3-1-15-7-17/h1,3,5-7,16H,2,4,14H2
InChIKeyYRMGVDBOXOZPQQ-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.24
Rot. Bonds5

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

5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (PubChem CID 61326745) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
PubChem CID61326745
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)NCCn2ccnc2)c1
InChIInChI=1S/C11H12ClFN4O2S/c12-9-5-8(14)6-10(11(9)13)20(18,19)16-2-4-17-3-1-15-7-17/h1,3,5-7,16H,2,4,14H2
InChIKeyYRMGVDBOXOZPQQ-UHFFFAOYSA-N
XLogP1.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide (CID 61326745) is 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is Nc1cc(Cl)c(F)c(S(=O)(=O)NCCn2ccnc2)c1.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
The InChIKey is YRMGVDBOXOZPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c12-9-5-8(14)6-10(11(9)13)20(18,19)16-2-4-17-3-1-15-7-17/h1,3,5-7,16H,2,4,14H2.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 61326745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).