1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine

C13H20N2O2S — CID 114110446

IUPAC1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(C)(Nc1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-13(2,9-4-5-9)15-12-7-6-10(8-11(12)14)18(3,16)17/h6-9,15H,4-5,14H2,1-3H3
InChIKeyLOXVPQFCPVBPRI-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.27
Rot. Bonds4

About 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 114110446) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID114110446
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(C)(Nc1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-13(2,9-4-5-9)15-12-7-6-10(8-11(12)14)18(3,16)17/h6-9,15H,4-5,14H2,1-3H3
InChIKeyLOXVPQFCPVBPRI-UHFFFAOYSA-N
XLogP2.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.27
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-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004
1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63243524
4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43609787
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382625
4-amino-N-(2-cyclopropylpropan-2-yl)-3-methylbenzenesulfonamide
CID 114110390
1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 61476242

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine (CID 114110446) is 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine is CC(C)(Nc1ccc(S(C)(=O)=O)cc1N)C1CC1.
What is the InChIKey of 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is LOXVPQFCPVBPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,9-4-5-9)15-12-7-6-10(8-11(12)14)18(3,16)17/h6-9,15H,4-5,14H2,1-3H3.
What are the key properties of 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 114110446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).