methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol

C22H25NO5S2 — CID 88514189

IUPACmethanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2c(ccc3ccsc32)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-15-10-19-18(17-5-3-2-4-16(15)17)7-6-14-8-9-25-20(14)19;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4)
InChIKeyKKYYMFQXFIBQSX-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.54
Rot. Bonds5

About methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol

methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol (PubChem CID 88514189) has the molecular formula C22H25NO5S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol
PubChem CID88514189
Molecular FormulaC22H25NO5S2
Molecular Weight447.58 g/mol
Exact Mass447.12
IUPAC Namemethanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2c(ccc3ccsc32)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-15-10-19-18(17-5-3-2-4-16(15)17)7-6-14-8-9-25-20(14)19;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4)
InChIKeyKKYYMFQXFIBQSX-UHFFFAOYSA-N
XLogP3.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol?
The IUPAC name of methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol (CID 88514189) is methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol?
The canonical SMILES for methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol is CC(CO)(CO)NCc1cc2c(ccc3ccsc32)c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol?
The InChIKey is KKYYMFQXFIBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-15-10-19-18(17-5-3-2-4-16(15)17)7-6-14-8-9-25-20(14)19;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol?
methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol has a molecular weight of 447.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 88514189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).