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

C12H23N3O6S2 — CID 13076776

IUPACN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChIInChI=1S/C12H21N3O2S.H2O4S/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)
InChIKeyCLJDCQWROXMJAZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP0.30
Rot. Bonds6

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

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid (PubChem CID 13076776) has the molecular formula C12H23N3O6S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid.

Molecular Properties

Compound NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid
PubChem CID13076776
Molecular FormulaC12H23N3O6S2
Molecular Weight369.47 g/mol
Exact Mass369.10
IUPAC NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChIInChI=1S/C12H21N3O2S.H2O4S/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)
InChIKeyCLJDCQWROXMJAZ-UHFFFAOYSA-N
XLogP0.30
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid?
The IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid (CID 13076776) is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid.
What is the SMILES notation for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid?
The canonical SMILES for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O.
What is the InChIKey of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid?
The InChIKey is CLJDCQWROXMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.H2O4S/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).
What are the key properties of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid?
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid has a molecular weight of 369.47 g/mol, XLogP of 0.30, 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 is sourced from PubChem (CID 13076776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).