4-[(2-nitrophenyl)methylsulfonyl]aniline

C13H12N2O4S — CID 61368787

IUPAC4-[(2-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c14-11-5-7-12(8-6-11)20(18,19)9-10-3-1-2-4-13(10)15(16)17/h1-8H,9,14H2
InChIKeySUDFDPBPISDZCX-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.15
Rot. Bonds4

About 4-[(2-nitrophenyl)methylsulfonyl]aniline

4-[(2-nitrophenyl)methylsulfonyl]aniline (PubChem CID 61368787) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylsulfonyl]aniline
PubChem CID61368787
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-[(2-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c14-11-5-7-12(8-6-11)20(18,19)9-10-3-1-2-4-13(10)15(16)17/h1-8H,9,14H2
InChIKeySUDFDPBPISDZCX-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

3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 81184842
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
CID 161055965
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylsulfonyl]aniline?
The IUPAC name of 4-[(2-nitrophenyl)methylsulfonyl]aniline (CID 61368787) is 4-[(2-nitrophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-[(2-nitrophenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-[(2-nitrophenyl)methylsulfonyl]aniline is Nc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-nitrophenyl)methylsulfonyl]aniline?
The InChIKey is SUDFDPBPISDZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-11-5-7-12(8-6-11)20(18,19)9-10-3-1-2-4-13(10)15(16)17/h1-8H,9,14H2.
What are the key properties of 4-[(2-nitrophenyl)methylsulfonyl]aniline?
4-[(2-nitrophenyl)methylsulfonyl]aniline 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 4-[(2-nitrophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 61368787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).