3-benzylsulfonyl-5-nitroaniline

C13H12N2O4S — CID 25219480

IUPAC3-benzylsulfonyl-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C13H12N2O4S/c14-11-6-12(15(16)17)8-13(7-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKeyDJLLPNLKTNURMT-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.15
Rot. Bonds4

About 3-benzylsulfonyl-5-nitroaniline

3-benzylsulfonyl-5-nitroaniline (PubChem CID 25219480) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-benzylsulfonyl-5-nitroaniline.

Molecular Properties

Compound Name3-benzylsulfonyl-5-nitroaniline
PubChem CID25219480
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-benzylsulfonyl-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C13H12N2O4S/c14-11-6-12(15(16)17)8-13(7-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKeyDJLLPNLKTNURMT-UHFFFAOYSA-N
XLogP2.15
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzylsulfonyl-5-nitrophenyl)furan
CID 168527895
(3-benzylsulfonyl-5-nitrophenyl)thiourea
CID 169359199
4-benzylsulfonyl-2-methylaniline
CID 81182009
2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
CID 10670857
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
2-benzylsulfonyl-5-nitro-1,3-benzothiazole
CID 71464742
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
CID 162171158

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-5-nitroaniline?
The IUPAC name of 3-benzylsulfonyl-5-nitroaniline (CID 25219480) is 3-benzylsulfonyl-5-nitroaniline.
What is the SMILES notation for 3-benzylsulfonyl-5-nitroaniline?
The canonical SMILES for 3-benzylsulfonyl-5-nitroaniline is Nc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-benzylsulfonyl-5-nitroaniline?
The InChIKey is DJLLPNLKTNURMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-11-6-12(15(16)17)8-13(7-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9,14H2.
What are the key properties of 3-benzylsulfonyl-5-nitroaniline?
3-benzylsulfonyl-5-nitroaniline has a molecular weight of 292.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-5-nitroaniline is sourced from PubChem (CID 25219480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).