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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).