2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid

C12H21N3O5S2 — CID 21285173

IUPAC2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
SMILESNCCCCNc1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C12H21N3O5S2/c13-5-1-2-6-15-11-4-3-10(14)9-12(11)21(16,17)7-8-22(18,19)20/h3-4,9,15H,1-2,5-8,13-14H2,(H,18,19,20)
InChIKeyMJZCTFUANYIZSH-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.08
Rot. Bonds9

About 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid

2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid (PubChem CID 21285173) has the molecular formula C12H21N3O5S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
PubChem CID21285173
Molecular FormulaC12H21N3O5S2
Molecular Weight351.45 g/mol
Exact Mass351.09
IUPAC Name2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
SMILESNCCCCNc1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C12H21N3O5S2/c13-5-1-2-6-15-11-4-3-10(14)9-12(11)21(16,17)7-8-22(18,19)20/h3-4,9,15H,1-2,5-8,13-14H2,(H,18,19,20)
InChIKeyMJZCTFUANYIZSH-UHFFFAOYSA-N
XLogP0.08
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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CID 19838501
5-amino-2-(7-methyloctylamino)benzenesulfonamide
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5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
3-(4-amino-2-iodoanilino)propane-1-sulfonamide
CID 66093146
2-(4-amino-2-chloroanilino)ethanol;sulfuric acid
CID 70564055
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
6-(2,4-diaminoanilino)hexan-1-ol
CID 143590092
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid?
The IUPAC name of 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid (CID 21285173) is 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid.
What is the SMILES notation for 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid?
The canonical SMILES for 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid is NCCCCNc1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid?
The InChIKey is MJZCTFUANYIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S2/c13-5-1-2-6-15-11-4-3-10(14)9-12(11)21(16,17)7-8-22(18,19)20/h3-4,9,15H,1-2,5-8,13-14H2,(H,18,19,20).
What are the key properties of 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid?
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid has a molecular weight of 351.45 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 21285173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).