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

C24H52N6O18S5 — CID 44783982

IUPACbis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S.2H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);2*1H2
InChIKeyKUWCVCMJPABJDI-UHFFFAOYSA-N
MW873.04 g/mol
LogP-1.70
Rot. Bonds12

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

bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate (PubChem CID 44783982) has the molecular formula C24H52N6O18S5 and a molecular weight of 873.04 g/mol. Its IUPAC name is bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate.

Molecular Properties

Compound Namebis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
PubChem CID44783982
Molecular FormulaC24H52N6O18S5
Molecular Weight873.04 g/mol
Exact Mass872.19
IUPAC Namebis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S.2H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);2*1H2
InChIKeyKUWCVCMJPABJDI-UHFFFAOYSA-N
XLogP-1.70
TPSA437.66 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.04
LogP ≤ 5-1.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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
N-(2-(Ethyl(3-methyl-4-nitrosophenyl)amino)ethyl)-methanesulfonamide
CID 41694
Cambridge id 5209248
CID 2833381
N-Ethyl-N-(beta-methylsulfonamidoethyl)-m-toluidine
CID 168663
Methanesulfonamide, N-(2-(2-amino-5-(diethylamino)phenyl)ethyl)-, hydrochloride
CID 112753
Color developing agent CD-3
CID 67291279
Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, phosphate (1:1)
CID 91988
CD-III
CID 13076776
2,6-Dimethyl-N4-hexadecyl-N4-(2-(methylsulfonylamino)ethyl)-1,4-phenylenediamine
CID 4189243
Starbld0009545
CID 155906583
Methansulphonamidoethyl-2-methyl-1,4-phenylendiamine
CID 14618649

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The IUPAC name of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate (CID 44783982) is bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate.
What is the SMILES notation for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The canonical SMILES for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The InChIKey is KUWCVCMJPABJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21N3O2S.3H2O4S.2H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);2*1H2.
What are the key properties of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate has a molecular weight of 873.04 g/mol, XLogP of -1.70, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate is sourced from PubChem (CID 44783982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).