3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline

C14H14N2O4S — CID 81145310

IUPAC3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
SMILESCOc1cc(N)cc(CS(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-20-13-7-10(6-11(15)8-13)9-21(19)14-4-2-12(3-5-14)16(17)18/h2-8H,9,15H2,1H3
InChIKeySLMAXBYWBWCWGA-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.49
Rot. Bonds5

About 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline

3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline (PubChem CID 81145310) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
PubChem CID81145310
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
SMILESCOc1cc(N)cc(CS(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-20-13-7-10(6-11(15)8-13)9-21(19)14-4-2-12(3-5-14)16(17)18/h2-8H,9,15H2,1H3
InChIKeySLMAXBYWBWCWGA-UHFFFAOYSA-N
XLogP2.49
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.49
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

4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
CID 61289040
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene
CID 10757843
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
CID 167594513
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline (CID 81145310) is 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline is COc1cc(N)cc(CS(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline?
The InChIKey is SLMAXBYWBWCWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-20-13-7-10(6-11(15)8-13)9-21(19)14-4-2-12(3-5-14)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline?
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline has a molecular weight of 306.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 81145310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).