1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine

C10H16N2O2S — CID 72943075

IUPAC1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine
SMILESCNc1ccc(S(=O)(=O)C(C)C)cc1N
InChIInChI=1S/C10H16N2O2S/c1-7(2)15(13,14)8-4-5-10(12-3)9(11)6-8/h4-7,12H,11H2,1-3H3
InChIKeyNXORYWMOPIRVOM-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.49
Rot. Bonds3

About 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine

1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine (PubChem CID 72943075) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine
PubChem CID72943075
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine
SMILESCNc1ccc(S(=O)(=O)C(C)C)cc1N
InChIInChI=1S/C10H16N2O2S/c1-7(2)15(13,14)8-4-5-10(12-3)9(11)6-8/h4-7,12H,11H2,1-3H3
InChIKeyNXORYWMOPIRVOM-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine (CID 72943075) is 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine is CNc1ccc(S(=O)(=O)C(C)C)cc1N.
What is the InChIKey of 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The InChIKey is NXORYWMOPIRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)15(13,14)8-4-5-10(12-3)9(11)6-8/h4-7,12H,11H2,1-3H3.
What are the key properties of 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine?
1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine has a molecular weight of 228.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 72943075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).