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'}

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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).