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

C14H10ClN5O4S — CID 7667508

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C14H10ClN5O4S/c15-10-1-6-14(19-9-16-8-17-19)13(7-10)18-25(23,24)12-4-2-11(3-5-12)20(21)22/h1-9,18H
InChIKeyNCCVYSHYNIUELI-UHFFFAOYSA-N
MW379.79 g/mol
LogP2.63
Rot. Bonds5

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

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 7667508) has the molecular formula C14H10ClN5O4S and a molecular weight of 379.79 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID7667508
Molecular FormulaC14H10ClN5O4S
Molecular Weight379.79 g/mol
Exact Mass379.01
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C14H10ClN5O4S/c15-10-1-6-14(19-9-16-8-17-19)13(7-10)18-25(23,24)12-4-2-11(3-5-12)20(21)22/h1-9,18H
InChIKeyNCCVYSHYNIUELI-UHFFFAOYSA-N
XLogP2.63
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 52.63
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 N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide (CID 7667508) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is NCCVYSHYNIUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O4S/c15-10-1-6-14(19-9-16-8-17-19)13(7-10)18-25(23,24)12-4-2-11(3-5-12)20(21)22/h1-9,18H.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 379.79 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7667508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).