[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate

C10H17N3O6S2 — CID 88844842

IUPAC[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
SMILESCc1cc(N(CCNS(C)(=O)=O)OS(=O)(=O)O)ccc1N
InChIInChI=1S/C10H17N3O6S2/c1-8-7-9(3-4-10(8)11)13(19-21(16,17)18)6-5-12-20(2,14)15/h3-4,7,12H,5-6,11H2,1-2H3,(H,16,17,18)
InChIKeyULIGAJHQKNJBCP-UHFFFAOYSA-N
MW339.40 g/mol
LogP-0.33
Rot. Bonds7

About [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate

[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate (PubChem CID 88844842) has the molecular formula C10H17N3O6S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate.

Molecular Properties

Compound Name[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
PubChem CID88844842
Molecular FormulaC10H17N3O6S2
Molecular Weight339.40 g/mol
Exact Mass339.06
IUPAC Name[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
SMILESCc1cc(N(CCNS(C)(=O)=O)OS(=O)(=O)O)ccc1N
InChIInChI=1S/C10H17N3O6S2/c1-8-7-9(3-4-10(8)11)13(19-21(16,17)18)6-5-12-20(2,14)15/h3-4,7,12H,5-6,11H2,1-2H3,(H,16,17,18)
InChIKeyULIGAJHQKNJBCP-UHFFFAOYSA-N
XLogP-0.33
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate?
The IUPAC name of [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate (CID 88844842) is [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate.
What is the SMILES notation for [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate?
The canonical SMILES for [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate is Cc1cc(N(CCNS(C)(=O)=O)OS(=O)(=O)O)ccc1N.
What is the InChIKey of [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate?
The InChIKey is ULIGAJHQKNJBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S2/c1-8-7-9(3-4-10(8)11)13(19-21(16,17)18)6-5-12-20(2,14)15/h3-4,7,12H,5-6,11H2,1-2H3,(H,16,17,18).
What are the key properties of [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate?
[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate has a molecular weight of 339.40 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate is sourced from PubChem (CID 88844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).