2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride

C20H24ClNO4S — CID 13375323

IUPAC2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2c(S(C)(=O)=O)c2ccccc12.Cl
InChIInChI=1S/C20H23NO4S.ClH/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(26(2,24)25)17-10-6-4-8-15(17)18;/h3-10,21-23H,11-13H2,1-2H3;1H
InChIKeyYCHBQDRENPNKQA-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.65
Rot. Bonds6

About 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride

2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride (PubChem CID 13375323) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
PubChem CID13375323
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Name2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2c(S(C)(=O)=O)c2ccccc12.Cl
InChIInChI=1S/C20H23NO4S.ClH/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(26(2,24)25)17-10-6-4-8-15(17)18;/h3-10,21-23H,11-13H2,1-2H3;1H
InChIKeyYCHBQDRENPNKQA-UHFFFAOYSA-N
XLogP2.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride (CID 13375323) is 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride is CC(CO)(CO)NCc1c2ccccc2c(S(C)(=O)=O)c2ccccc12.Cl.
What is the InChIKey of 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
The InChIKey is YCHBQDRENPNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S.ClH/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(26(2,24)25)17-10-6-4-8-15(17)18;/h3-10,21-23H,11-13H2,1-2H3;1H.
What are the key properties of 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(10-methylsulfonylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 13375323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).