1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol

C14H19NO5S — CID 103871439

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C14H19NO5S/c1-14(16)5-6-15(10-14)21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyRFHVMVLATLDTGD-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.99
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol (PubChem CID 103871439) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
PubChem CID103871439
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C14H19NO5S/c1-14(16)5-6-15(10-14)21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyRFHVMVLATLDTGD-UHFFFAOYSA-N
XLogP0.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
CID 164635553
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
CID 48629728
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8621688
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol (CID 103871439) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol?
The InChIKey is RFHVMVLATLDTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(16)5-6-15(10-14)21(17,18)11-3-4-12-13(9-11)20-8-2-7-19-12/h3-4,9,16H,2,5-8,10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol has a molecular weight of 313.38 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103871439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).