3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid

C7H18N2O6S2 — CID 158973571

IUPAC3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCS(=O)(=O)N(CCCN)CC(O)CS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c1-16(11,12)9(4-2-3-8)5-7(10)6-17(13,14)15/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyLROUZQGWKLXJHB-UHFFFAOYSA-N
MW290.36 g/mol
LogP-2.15
Rot. Bonds8

About 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid

3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 158973571) has the molecular formula C7H18N2O6S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID158973571
Molecular FormulaC7H18N2O6S2
Molecular Weight290.36 g/mol
Exact Mass290.06
IUPAC Name3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCS(=O)(=O)N(CCCN)CC(O)CS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c1-16(11,12)9(4-2-3-8)5-7(10)6-17(13,14)15/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyLROUZQGWKLXJHB-UHFFFAOYSA-N
XLogP-2.15
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 163987665
2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid
CID 175306062
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
(2R)-3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 7157234
butane-1,4-diamine;methanesulfonic acid
CID 160759082
CID 162336285
CID 162336285
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
CID 163324432
2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 174760174
2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid
CID 89246913
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate
CID 174060252
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
CID 87622109

Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 158973571) is 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid is CS(=O)(=O)N(CCCN)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is LROUZQGWKLXJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O6S2/c1-16(11,12)9(4-2-3-8)5-7(10)6-17(13,14)15/h7,10H,2-6,8H2,1H3,(H,13,14,15).
What are the key properties of 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid?
3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 290.36 g/mol, XLogP of -2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 158973571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).