3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol

C15H24N2O4S — CID 168594715

IUPAC3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
SMILESCS(=O)(=O)c1ccc(NCC(O)CO)cc1N1CCCCC1
InChIInChI=1S/C15H24N2O4S/c1-22(20,21)15-6-5-12(16-10-13(19)11-18)9-14(15)17-7-3-2-4-8-17/h5-6,9,13,16,18-19H,2-4,7-8,10-11H2,1H3
InChIKeyHCXOASJEKFGQFV-UHFFFAOYSA-N
MW328.43 g/mol
LogP0.85
Rot. Bonds6

About 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol

3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol (PubChem CID 168594715) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
PubChem CID168594715
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
SMILESCS(=O)(=O)c1ccc(NCC(O)CO)cc1N1CCCCC1
InChIInChI=1S/C15H24N2O4S/c1-22(20,21)15-6-5-12(16-10-13(19)11-18)9-14(15)17-7-3-2-4-8-17/h5-6,9,13,16,18-19H,2-4,7-8,10-11H2,1H3
InChIKeyHCXOASJEKFGQFV-UHFFFAOYSA-N
XLogP0.85
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol?
The IUPAC name of 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol (CID 168594715) is 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol is CS(=O)(=O)c1ccc(NCC(O)CO)cc1N1CCCCC1.
What is the InChIKey of 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol?
The InChIKey is HCXOASJEKFGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-22(20,21)15-6-5-12(16-10-13(19)11-18)9-14(15)17-7-3-2-4-8-17/h5-6,9,13,16,18-19H,2-4,7-8,10-11H2,1H3.
What are the key properties of 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol?
3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol has a molecular weight of 328.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol is sourced from PubChem (CID 168594715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).