N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate

C12H25N3O7S2 — CID 2833381

IUPACN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C12H21N3O2S.H2O4S.H2O/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;1-5(2,3)4;/h5-6,9,14H,4,7-8,13H2,1-3H3;(H2,1,2,3,4);1H2
InChIKeyQRBFSNYYMHZRGU-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.52
Rot. Bonds6

About N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate (PubChem CID 2833381) has the molecular formula C12H25N3O7S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate.

Molecular Properties

Compound NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
PubChem CID2833381
Molecular FormulaC12H25N3O7S2
Molecular Weight387.48 g/mol
Exact Mass387.11
IUPAC NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C12H21N3O2S.H2O4S.H2O/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;1-5(2,3)4;/h5-6,9,14H,4,7-8,13H2,1-3H3;(H2,1,2,3,4);1H2
InChIKeyQRBFSNYYMHZRGU-UHFFFAOYSA-N
XLogP-0.52
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Amino-3-methyl-N-ethyl-N-(beta-(methanesulfonamido)ethyl)aniline
CID 66693
N-(2-(4-Amino-N-ethyl-M-toluidino)ethyl)methanesulfonamide sesquisulfate
CID 91578
Ethanol, 2-((4-amino-3-methylphenyl)ethylamino)-, sulfate (1:1)
CID 91579
N-(2-(Ethyl(3-methyl-4-nitrosophenyl)amino)ethyl)-methanesulfonamide
CID 41694
1-(Methylsulfonyl)indolin-5-amine
CID 735917
2-(2,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 846442
N-[[1-[[2-(dimethylamino)phenyl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 71989095
N-Ethyl-N-(beta-methylsulfonamidoethyl)-m-toluidine
CID 168663
Methanesulfonamide, N-(2-(2-amino-5-(diethylamino)phenyl)ethyl)-, hydrochloride
CID 112753
1-Butanesulfonic acid, 4-((4-amino-3-methylphenyl)(1-methylethyl)amino)-
CID 103045
1-(2,3-Dimethylphenyl)-4-methylsulfonylpiperazine
CID 874211
1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-
CID 169814

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate (CID 2833381) is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate.
What is the SMILES notation for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The canonical SMILES for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O.
What is the InChIKey of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The InChIKey is QRBFSNYYMHZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.H2O4S.H2O/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;1-5(2,3)4;/h5-6,9,14H,4,7-8,13H2,1-3H3;(H2,1,2,3,4);1H2.
What are the key properties of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate has a molecular weight of 387.48 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate is sourced from PubChem (CID 2833381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).