3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide

C15H12ClFN4O2S — CID 60587219

IUPAC3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-8-12(1-2-14(13)17)24(22,23)20-9-11-3-4-19-15(7-11)21-6-5-18-10-21/h1-8,10,20H,9H2
InChIKeyXQGCRZCYRKTQBZ-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.54
Rot. Bonds5

About 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 60587219) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID60587219
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC Name3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-8-12(1-2-14(13)17)24(22,23)20-9-11-3-4-19-15(7-11)21-6-5-18-10-21/h1-8,10,20H,9H2
InChIKeyXQGCRZCYRKTQBZ-UHFFFAOYSA-N
XLogP2.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47075495
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3,4-difluoro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583572
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
3-chloro-4-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 46799865
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
3,4-dichloro-N-[(3,5-dichlorophenyl)methyl]benzenesulfonamide
CID 2805810

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide (CID 60587219) is 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is XQGCRZCYRKTQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c16-13-8-12(1-2-14(13)17)24(22,23)20-9-11-3-4-19-15(7-11)21-6-5-18-10-21/h1-8,10,20H,9H2.
What are the key properties of 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 366.81 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 60587219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).