N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid

C12H23N3O5S2 — CID 70415241

IUPACN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.O=S(O)O
InChIInChI=1S/C12H21N3O2S.H2O3S/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4(2)3/h6-8,10,14H,5,13H2,1-4H3;(H2,1,2,3)
InChIKeyJCTMZNBHFBJYCK-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.98
Rot. Bonds5

About N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid (PubChem CID 70415241) has the molecular formula C12H23N3O5S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid.

Molecular Properties

Compound NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
PubChem CID70415241
Molecular FormulaC12H23N3O5S2
Molecular Weight353.47 g/mol
Exact Mass353.11
IUPAC NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.O=S(O)O
InChIInChI=1S/C12H21N3O2S.H2O3S/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4(2)3/h6-8,10,14H,5,13H2,1-4H3;(H2,1,2,3)
InChIKeyJCTMZNBHFBJYCK-UHFFFAOYSA-N
XLogP0.98
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 70270902
1-(4-amino-N-ethyl-3-methylanilino)ethanol;sulfuric acid
CID 22245549
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid
CID 88501085
N-[1-(N-ethyl-3-methylanilino)ethyl]methanesulfonamide
CID 101321416
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
CID 88739196
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
CID 22075016
2-(4-amino-3-methylphenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 81182160
1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid
CID 88655563
1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid
CID 88793085
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid?
The IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid (CID 70415241) is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid.
What is the SMILES notation for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid?
The canonical SMILES for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid is CCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.O=S(O)O.
What is the InChIKey of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid?
The InChIKey is JCTMZNBHFBJYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.H2O3S/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4(2)3/h6-8,10,14H,5,13H2,1-4H3;(H2,1,2,3).
What are the key properties of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid?
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid has a molecular weight of 353.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid is sourced from PubChem (CID 70415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).