3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol

C12H17NO4S — CID 113337725

IUPAC3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
SMILESCS(=O)(=O)c1ccccc1NCC1(O)CCOC1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)11-5-3-2-4-10(11)13-8-12(14)6-7-17-9-12/h2-5,13-14H,6-9H2,1H3
InChIKeyXIQCLHQEIHVMEH-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.65
Rot. Bonds4

About 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol

3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol (PubChem CID 113337725) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
PubChem CID113337725
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
SMILESCS(=O)(=O)c1ccccc1NCC1(O)CCOC1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)11-5-3-2-4-10(11)13-8-12(14)6-7-17-9-12/h2-5,13-14H,6-9H2,1H3
InChIKeyXIQCLHQEIHVMEH-UHFFFAOYSA-N
XLogP0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide
CID 106102216
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
CID 103741798
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-(2-methylphenyl)urea
CID 129397872
3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 106100744
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
CID 106101904
N-ethyl-2-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65110425
N-(2-methylsulfonylphenyl)morpholin-4-amine
CID 115279132
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol (CID 113337725) is 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol is CS(=O)(=O)c1ccccc1NCC1(O)CCOC1.
What is the InChIKey of 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol?
The InChIKey is XIQCLHQEIHVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(15,16)11-5-3-2-4-10(11)13-8-12(14)6-7-17-9-12/h2-5,13-14H,6-9H2,1H3.
What are the key properties of 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol?
3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol has a molecular weight of 271.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 113337725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).