4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine

C8H10Cl2N2O2S — CID 13403122

IUPAC4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(S(=O)(=O)C(Cl)Cl)cc1N
InChIInChI=1S/C8H10Cl2N2O2S/c1-12-7-3-2-5(4-6(7)11)15(13,14)8(9)10/h2-4,8,12H,11H2,1H3
InChIKeyODNBZCILNMUOHP-UHFFFAOYSA-N
MW269.15 g/mol
LogP1.85
Rot. Bonds3

About 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine

4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine (PubChem CID 13403122) has the molecular formula C8H10Cl2N2O2S and a molecular weight of 269.15 g/mol. Its IUPAC name is 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine
PubChem CID13403122
Molecular FormulaC8H10Cl2N2O2S
Molecular Weight269.15 g/mol
Exact Mass267.98
IUPAC Name4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(S(=O)(=O)C(Cl)Cl)cc1N
InChIInChI=1S/C8H10Cl2N2O2S/c1-12-7-3-2-5(4-6(7)11)15(13,14)8(9)10/h2-4,8,12H,11H2,1H3
InChIKeyODNBZCILNMUOHP-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine (CID 13403122) is 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine is CNc1ccc(S(=O)(=O)C(Cl)Cl)cc1N.
What is the InChIKey of 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine?
The InChIKey is ODNBZCILNMUOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O2S/c1-12-7-3-2-5(4-6(7)11)15(13,14)8(9)10/h2-4,8,12H,11H2,1H3.
What are the key properties of 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine?
4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine has a molecular weight of 269.15 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 13403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).