3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C16H14ClFN4O2S — CID 51320337

IUPAC3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN4O2S/c17-15-7-14(5-6-16(15)18)25(23,24)21-8-12-1-3-13(4-2-12)9-22-11-19-10-20-22/h1-7,10-11,21H,8-9H2
InChIKeyKBXQTDBYDWKDBB-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.60
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 51320337) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID51320337
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN4O2S/c17-15-7-14(5-6-16(15)18)25(23,24)21-8-12-1-3-13(4-2-12)9-22-11-19-10-20-22/h1-7,10-11,21H,8-9H2
InChIKeyKBXQTDBYDWKDBB-UHFFFAOYSA-N
XLogP2.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55973463
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55914407
3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
CID 20963907
3-chloro-4-fluoro-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 60587219
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 51320337) is 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is KBXQTDBYDWKDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c17-15-7-14(5-6-16(15)18)25(23,24)21-8-12-1-3-13(4-2-12)9-22-11-19-10-20-22/h1-7,10-11,21H,8-9H2.
What are the key properties of 3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 380.83 g/mol, XLogP of 2.60, 6 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-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 51320337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).