[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol

C14H19NO5S — CID 129004172

IUPAC[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc3c2OCCO3)C[C@H]1CO
InChIInChI=1S/C14H19NO5S/c1-10-7-15(8-11(10)9-16)21(17,18)13-4-2-3-12-14(13)20-6-5-19-12/h2-4,10-11,16H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyVAGZTCWRUBAUMH-MNOVXSKESA-N
MW313.38 g/mol
LogP0.71
Rot. Bonds3

About [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol

[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol (PubChem CID 129004172) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
PubChem CID129004172
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc3c2OCCO3)C[C@H]1CO
InChIInChI=1S/C14H19NO5S/c1-10-7-15(8-11(10)9-16)21(17,18)13-4-2-3-12-14(13)20-6-5-19-12/h2-4,10-11,16H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyVAGZTCWRUBAUMH-MNOVXSKESA-N
XLogP0.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 129004156
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
CID 128589855
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 119961717
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911620
2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol
CID 139013798
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138808703
[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine
CID 119988844
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
CID 136549120
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 127958484
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine
CID 128777201

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol (CID 129004172) is [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol is C[C@@H]1CN(S(=O)(=O)c2cccc3c2OCCO3)C[C@H]1CO.
What is the InChIKey of [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The InChIKey is VAGZTCWRUBAUMH-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-7-15(8-11(10)9-16)21(17,18)13-4-2-3-12-14(13)20-6-5-19-12/h2-4,10-11,16H,5-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 313.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129004172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).