3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline

C14H13ClN2O3S — CID 81191534

IUPAC3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-12(16)3-2-4-14(9)21(20)8-10-7-11(15)5-6-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyGXCVVCSDYZMQPG-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.45
Rot. Bonds4

About 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline

3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81191534) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
PubChem CID81191534
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-12(16)3-2-4-14(9)21(20)8-10-7-11(15)5-6-13(10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyGXCVVCSDYZMQPG-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-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186504
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
CID 81202529
3-[(3-chlorophenyl)sulfinylmethyl]-2-methylaniline
CID 55101372
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
3-ethylsulfinyl-2-methylaniline
CID 81191050
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
CID 81180362
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline (CID 81191534) is 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline is Cc1c(N)cccc1S(=O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is GXCVVCSDYZMQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-12(16)3-2-4-14(9)21(20)8-10-7-11(15)5-6-13(10)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline?
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-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 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81191534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).