4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine

C11H18N2O4S2 — CID 64630594

IUPAC4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C11H18N2O4S2/c1-8(7-18(2,14)15)13-11-5-4-9(6-10(11)12)19(3,16)17/h4-6,8,13H,7,12H2,1-3H3
InChIKeyFOCUDICTGVAHMG-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.52
Rot. Bonds5

About 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine

4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine (PubChem CID 64630594) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
PubChem CID64630594
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C11H18N2O4S2/c1-8(7-18(2,14)15)13-11-5-4-9(6-10(11)12)19(3,16)17/h4-6,8,13H,7,12H2,1-3H3
InChIKeyFOCUDICTGVAHMG-UHFFFAOYSA-N
XLogP0.52
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
2-(2-amino-4-methylsulfonylanilino)-N-ethylpropanamide
CID 61476320
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 61468882
3-amino-N-methyl-4-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469173
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
4-N-(1-methylsulfonylpropan-2-yl)pyridine-3,4-diamine
CID 64630420
4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 66109775
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630343
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629495
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 54954455

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine (CID 64630594) is 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine is CC(CS(C)(=O)=O)Nc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The InChIKey is FOCUDICTGVAHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-8(7-18(2,14)15)13-11-5-4-9(6-10(11)12)19(3,16)17/h4-6,8,13H,7,12H2,1-3H3.
What are the key properties of 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine has a molecular weight of 306.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 64630594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).