2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid

C13H21NO8S2 — CID 87235375

IUPAC2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
SMILESCc1ccc(N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C13H21NO8S2/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyJTFNANBVUXPDKU-UHFFFAOYSA-N
MW383.44 g/mol
LogP-0.70
Rot. Bonds9

About 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid

2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid (PubChem CID 87235375) has the molecular formula C13H21NO8S2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
PubChem CID87235375
Molecular FormulaC13H21NO8S2
Molecular Weight383.44 g/mol
Exact Mass383.07
IUPAC Name2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
SMILESCc1ccc(N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C13H21NO8S2/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyJTFNANBVUXPDKU-UHFFFAOYSA-N
XLogP-0.70
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
CID 87929846
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
CID 173160114
CID 173160114
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
sulfuric acid;1,4-xylene
CID 18423372
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
CID 59516734
1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
CID 87817788
1-[amino(sulfosulfonyl)amino]-4-methylbenzene
CID 141367488
(1R)-1-[4-[bis(2-methylpropyl)amino]phenyl]ethanol
CID 78939931

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid (CID 87235375) is 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid is Cc1ccc(N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O)cc1.
What is the InChIKey of 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid?
The InChIKey is JTFNANBVUXPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8S2/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid?
2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid has a molecular weight of 383.44 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 87235375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).