1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine

C13H20N2O3S — CID 114465328

IUPAC1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESC=C(C)COCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10(2)9-18-7-6-15-13-5-4-11(8-12(13)14)19(3,16)17/h4-5,8,15H,1,6-7,9,14H2,2-3H3
InChIKeyVOEYOYPKKNRNCP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.68
Rot. Bonds7

About 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine

1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 114465328) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID114465328
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESC=C(C)COCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10(2)9-18-7-6-15-13-5-4-11(8-12(13)14)19(3,16)17/h4-5,8,15H,1,6-7,9,14H2,2-3H3
InChIKeyVOEYOYPKKNRNCP-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465194
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
2-amino-4-[2-(2-methylprop-2-enoxy)ethylamino]benzenesulfonamide
CID 114465302
tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
CID 104932809
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine (CID 114465328) is 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine is C=C(C)COCCNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VOEYOYPKKNRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(2)9-18-7-6-15-13-5-4-11(8-12(13)14)19(3,16)17/h4-5,8,15H,1,6-7,9,14H2,2-3H3.
What are the key properties of 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 284.38 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 114465328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).