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

C24H48N6O16S5 — CID 170839739

IUPACbis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid
SMILESCc1cc(CCNCCNS(C)(=O)=O)ccc1N.Cc1cc(CCNCCNS(C)(=O)=O)ccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S/c2*1-10-9-11(3-4-12(10)13)5-6-14-7-8-15-18(2,16)17;3*1-5(2,3)4/h2*3-4,9,14-15H,5-8,13H2,1-2H3;3*(H2,1,2,3,4)
InChIKeyUBWGLUIXLJYJIU-UHFFFAOYSA-N
MW837.01 g/mol
LogP-1.44
Rot. Bonds14

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

bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid (PubChem CID 170839739) has the molecular formula C24H48N6O16S5 and a molecular weight of 837.01 g/mol. Its IUPAC name is bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid.

Molecular Properties

Compound Namebis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid
PubChem CID170839739
Molecular FormulaC24H48N6O16S5
Molecular Weight837.01 g/mol
Exact Mass836.17
IUPAC Namebis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid
SMILESCc1cc(CCNCCNS(C)(=O)=O)ccc1N.Cc1cc(CCNCCNS(C)(=O)=O)ccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S/c2*1-10-9-11(3-4-12(10)13)5-6-14-7-8-15-18(2,16)17;3*1-5(2,3)4/h2*3-4,9,14-15H,5-8,13H2,1-2H3;3*(H2,1,2,3,4)
InChIKeyUBWGLUIXLJYJIU-UHFFFAOYSA-N
XLogP-1.44
TPSA392.24 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.01
LogP ≤ 5-1.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
CID 88844842
N-[2-[3-amino-4-(diethylamino)phenyl]ethyl]methanesulfonamide
CID 18432255
N-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 43771862
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
N-[2-(3-phenylpropylamino)ethyl]methanesulfonamide
CID 40718580
N-[2-(3-hydroxyphenyl)ethyl]methanesulfonamide
CID 52911550
2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 99825541
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid?
The IUPAC name of bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid (CID 170839739) is bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid.
What is the SMILES notation for bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid?
The canonical SMILES for bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid is Cc1cc(CCNCCNS(C)(=O)=O)ccc1N.Cc1cc(CCNCCNS(C)(=O)=O)ccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid?
The InChIKey is UBWGLUIXLJYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21N3O2S.3H2O4S/c2*1-10-9-11(3-4-12(10)13)5-6-14-7-8-15-18(2,16)17;3*1-5(2,3)4/h2*3-4,9,14-15H,5-8,13H2,1-2H3;3*(H2,1,2,3,4).
What are the key properties of bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid?
bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid has a molecular weight of 837.01 g/mol, XLogP of -1.44, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid is sourced from PubChem (CID 170839739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).