3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide

C15H11ClFN5O4S — CID 47783759

IUPAC3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFN5O4S/c1-9-12(16)5-11(6-15(9)22(23)24)27(25,26)20-10-2-3-14(13(17)4-10)21-8-18-7-19-21/h2-8,20H,1H3
InChIKeyITWFRRLDKBWMIM-UHFFFAOYSA-N
MW411.80 g/mol
LogP3.08
Rot. Bonds5

About 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 47783759) has the molecular formula C15H11ClFN5O4S and a molecular weight of 411.80 g/mol. Its IUPAC name is 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
PubChem CID47783759
Molecular FormulaC15H11ClFN5O4S
Molecular Weight411.80 g/mol
Exact Mass411.02
IUPAC Name3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFN5O4S/c1-9-12(16)5-11(6-15(9)22(23)24)27(25,26)20-10-2-3-14(13(17)4-10)21-8-18-7-19-21/h2-8,20H,1H3
InChIKeyITWFRRLDKBWMIM-UHFFFAOYSA-N
XLogP3.08
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
CID 55882713
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 38892727
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
CID 47049155
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide (CID 47783759) is 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ITWFRRLDKBWMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O4S/c1-9-12(16)5-11(6-15(9)22(23)24)27(25,26)20-10-2-3-14(13(17)4-10)21-8-18-7-19-21/h2-8,20H,1H3.
What are the key properties of 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 411.80 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 47783759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).