4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline

C14H13ClN2O3S — CID 81184332

IUPAC4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-6-12(16)4-5-14(9)21(20)8-10-2-3-11(15)7-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyWGVMUROKHIUXCG-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.45
Rot. Bonds4

About 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline

4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline (PubChem CID 81184332) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
PubChem CID81184332
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-6-12(16)4-5-14(9)21(20)8-10-2-3-11(15)7-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyWGVMUROKHIUXCG-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'}

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Related Compounds

4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184314
3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
CID 81185367
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
4-benzylsulfinyl-3-methylaniline
CID 81191892
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline (CID 81184332) is 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline?
The InChIKey is WGVMUROKHIUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-6-12(16)4-5-14(9)21(20)8-10-2-3-11(15)7-13(10)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline?
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-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 4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 81184332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).