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

C12H23N3O7S2-2 — CID 22486762

IUPACN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;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/p-2
InChIKeyQRBFSNYYMHZRGU-UHFFFAOYSA-L
MW385.46 g/mol
LogP-1.21
Rot. Bonds6

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

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate (PubChem CID 22486762) has the molecular formula C12H23N3O7S2-2 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate.

Molecular Properties

Compound NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
PubChem CID22486762
Molecular FormulaC12H23N3O7S2-2
Molecular Weight385.46 g/mol
Exact Mass385.10
IUPAC NameN-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;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/p-2
InChIKeyQRBFSNYYMHZRGU-UHFFFAOYSA-L
XLogP-1.21
TPSA187.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
CID 88844842
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
N-[[2-amino-5-(diethylamino)phenyl]methyl]methanesulfonamide
CID 56991431
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
CID 67688856
(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095187
1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
CID 22075016
2-(4-amino-N-ethyl-3-methylanilino)acetamide
CID 54103671

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate?
The IUPAC name of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate (CID 22486762) is N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate.
What is the SMILES notation for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate?
The canonical SMILES for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;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;sulfate;hydrate?
The InChIKey is QRBFSNYYMHZRGU-UHFFFAOYSA-L. 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/p-2.
What are the key properties of N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate?
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate has a molecular weight of 385.46 g/mol, XLogP of -1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate is sourced from PubChem (CID 22486762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).