4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole

C13H10N4O4S — CID 14662230

IUPAC4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc2n[nH]nc2c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10N4O4S/c18-17(19)12-7-6-11-13(15-16-14-11)10(12)8-22(20,21)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16)
InChIKeyPDNURGSQAZOADS-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.84
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole

4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole (PubChem CID 14662230) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
PubChem CID14662230
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc2n[nH]nc2c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10N4O4S/c18-17(19)12-7-6-11-13(15-16-14-11)10(12)8-22(20,21)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16)
InChIKeyPDNURGSQAZOADS-UHFFFAOYSA-N
XLogP1.84
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
4,7-dinitro-2H-benzotriazole
CID 54319685
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
CID 134908307
zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
CID 11714880
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole?
The IUPAC name of 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole (CID 14662230) is 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole?
The canonical SMILES for 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole is O=[N+]([O-])c1ccc2n[nH]nc2c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole?
The InChIKey is PDNURGSQAZOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-17(19)12-7-6-11-13(15-16-14-11)10(12)8-22(20,21)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16).
What are the key properties of 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole?
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole has a molecular weight of 318.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole is sourced from PubChem (CID 14662230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).