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

C14H14N2O4S — CID 81192616

IUPAC4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-10-2-7-13(15)14(8-10)21(19,20)9-11-3-5-12(6-4-11)16(17)18/h2-8H,9,15H2,1H3
InChIKeyQPZISSRWJVFNQF-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.46
Rot. Bonds4

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

4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline (PubChem CID 81192616) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
PubChem CID81192616
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-10-2-7-13(15)14(8-10)21(19,20)9-11-3-5-12(6-4-11)16(17)18/h2-8H,9,15H2,1H3
InChIKeyQPZISSRWJVFNQF-UHFFFAOYSA-N
XLogP2.46
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.46
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-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
3-[(2-amino-5-methylphenyl)sulfonylmethyl]phenol
CID 81183738
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
3-[(2-amino-5-methylphenyl)sulfonylmethyl]benzamide
CID 81193096
4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81183565
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline?
The IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline (CID 81192616) is 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline is Cc1ccc(N)c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline?
The InChIKey is QPZISSRWJVFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10-2-7-13(15)14(8-10)21(19,20)9-11-3-5-12(6-4-11)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline?
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline has a molecular weight of 306.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81192616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).