3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline

C14H14N2O3S — CID 133430833

IUPAC3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline
SMILESCS(=O)Cc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O3S/c1-20(19)10-11-3-2-4-13(9-11)15-12-5-7-14(8-6-12)16(17)18/h2-9,15H,10H2,1H3
InChIKeyZATCVWZRRYZOJV-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.22
Rot. Bonds5

About 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline

3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline (PubChem CID 133430833) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline
PubChem CID133430833
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline
SMILESCS(=O)Cc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O3S/c1-20(19)10-11-3-2-4-13(9-11)15-12-5-7-14(8-6-12)16(17)18/h2-9,15H,10H2,1H3
InChIKeyZATCVWZRRYZOJV-UHFFFAOYSA-N
XLogP3.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline
CID 133453938
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 71997901
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644
N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
CID 133304591
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506
2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
CID 54274791

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline?
The IUPAC name of 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline (CID 133430833) is 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline.
What is the SMILES notation for 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline?
The canonical SMILES for 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline is CS(=O)Cc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline?
The InChIKey is ZATCVWZRRYZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-20(19)10-11-3-2-4-13(9-11)15-12-5-7-14(8-6-12)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline?
3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline has a molecular weight of 290.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline is sourced from PubChem (CID 133430833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).