2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline

C14H13ClN2O3S — CID 81180362

IUPAC2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2c(Cl)cccc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H13ClN2O3S/c1-9-5-6-14(12(16)7-9)21(20)8-10-11(15)3-2-4-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyPFVMCOJAIUUWFL-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline

2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline (PubChem CID 81180362) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
PubChem CID81180362
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2c(Cl)cccc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H13ClN2O3S/c1-9-5-6-14(12(16)7-9)21(20)8-10-11(15)3-2-4-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyPFVMCOJAIUUWFL-UHFFFAOYSA-N
XLogP3.45
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81189929
2-bromo-N-[(2-chloro-6-nitrophenyl)methyl]-4-methylaniline
CID 63746450
[2-[(2-chloro-6-nitrophenyl)methoxy]-5-methylphenyl]methanamine
CID 63745768
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
CID 81202529
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline (CID 81180362) is 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline is Cc1ccc(S(=O)Cc2c(Cl)cccc2[N+](=O)[O-])c(N)c1.
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline?
The InChIKey is PFVMCOJAIUUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-5-6-14(12(16)7-9)21(20)8-10-11(15)3-2-4-13(10)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline?
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline has a molecular weight of 324.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline is sourced from PubChem (CID 81180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).