1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine

C13H12Cl2N2O2S — CID 43448039

IUPAC1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c(N)c1
InChIInChI=1S/C13H12Cl2N2O2S/c1-20(18,19)9-3-5-13(12(16)7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3
InChIKeyVVVQPTYTNUMCKV-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.72
Rot. Bonds3

About 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43448039) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43448039
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c(N)c1
InChIInChI=1S/C13H12Cl2N2O2S/c1-20(18,19)9-3-5-13(12(16)7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3
InChIKeyVVVQPTYTNUMCKV-UHFFFAOYSA-N
XLogP3.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448023
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
4-amino-3-(3,4-dichloroanilino)benzenesulfonamide
CID 82907760
1-N-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448114
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064
3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
CID 55147179
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 65467533
3-amino-4-(3,4-dichloroanilino)-N-propylbenzamide
CID 100628453
2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline
CID 118863483
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43448039) is 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine is CS(=O)(=O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c(N)c1.
What is the InChIKey of 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VVVQPTYTNUMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-20(18,19)9-3-5-13(12(16)7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 331.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43448039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).