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

C14H9ClFN5O4S — CID 55882713

IUPAC4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClFN5O4S/c15-11-3-2-10(6-14(11)21(22)23)26(24,25)19-9-1-4-13(12(16)5-9)20-8-17-7-18-20/h1-8,19H
InChIKeyBXWOGCCODQDLOT-UHFFFAOYSA-N
MW397.78 g/mol
LogP2.77
Rot. Bonds5

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

4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 55882713) has the molecular formula C14H9ClFN5O4S and a molecular weight of 397.78 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID55882713
Molecular FormulaC14H9ClFN5O4S
Molecular Weight397.78 g/mol
Exact Mass397.00
IUPAC Name4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClFN5O4S/c15-11-3-2-10(6-14(11)21(22)23)26(24,25)19-9-1-4-13(12(16)5-9)20-8-17-7-18-20/h1-8,19H
InChIKeyBXWOGCCODQDLOT-UHFFFAOYSA-N
XLogP2.77
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 52.77
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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Related Compounds

3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
CID 47049155
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
N-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
2-chloro-N-(4-chloro-3-nitrophenyl)pyridine-4-sulfonamide
CID 61051683
5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 167744531
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide (CID 55882713) is 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is BXWOGCCODQDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN5O4S/c15-11-3-2-10(6-14(11)21(22)23)26(24,25)19-9-1-4-13(12(16)5-9)20-8-17-7-18-20/h1-8,19H.
What are the key properties of 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 397.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55882713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).