1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine

C12H20N2O3S — CID 68870804

IUPAC1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine
SMILESCOCCNc1ccc(S(=O)(=O)C(C)C)cc1N
InChIInChI=1S/C12H20N2O3S/c1-9(2)18(15,16)10-4-5-12(11(13)8-10)14-6-7-17-3/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyGRPFWYAVMVBDBU-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.51
Rot. Bonds6

About 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine

1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine (PubChem CID 68870804) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine
PubChem CID68870804
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine
SMILESCOCCNc1ccc(S(=O)(=O)C(C)C)cc1N
InChIInChI=1S/C12H20N2O3S/c1-9(2)18(15,16)10-4-5-12(11(13)8-10)14-6-7-17-3/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyGRPFWYAVMVBDBU-UHFFFAOYSA-N
XLogP1.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-methoxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43162681
1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine
CID 72943075
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
3-amino-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-N-methylbenzenesulfonamide
CID 62843446
4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 167010027
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
CID 63827628
4-amino-3-[2-(2-methoxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 82899707
3-amino-4-(2-aminoethylamino)-N,N-dimethylbenzenesulfonamide
CID 62483234
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine (CID 68870804) is 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine is COCCNc1ccc(S(=O)(=O)C(C)C)cc1N.
What is the InChIKey of 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine?
The InChIKey is GRPFWYAVMVBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)18(15,16)10-4-5-12(11(13)8-10)14-6-7-17-3/h4-5,8-9,14H,6-7,13H2,1-3H3.
What are the key properties of 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine?
1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine has a molecular weight of 272.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 68870804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).