(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol

C14H19NO6S — CID 164635553

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C14H19NO6S/c16-10-14(17)4-1-5-15(9-14)22(18,19)11-2-3-12-13(8-11)21-7-6-20-12/h2-3,8,16-17H,1,4-7,9-10H2/t14-/m0/s1
InChIKeyXGRYCFCQPIDBLM-AWEZNQCLSA-N
MW329.37 g/mol
LogP-0.03
Rot. Bonds3

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol (PubChem CID 164635553) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
PubChem CID164635553
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C14H19NO6S/c16-10-14(17)4-1-5-15(9-14)22(18,19)11-2-3-12-13(8-11)21-7-6-20-12/h2-3,8,16-17H,1,4-7,9-10H2/t14-/m0/s1
InChIKeyXGRYCFCQPIDBLM-AWEZNQCLSA-N
XLogP-0.03
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol (CID 164635553) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@](O)(CO)C1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol?
The InChIKey is XGRYCFCQPIDBLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO6S/c16-10-14(17)4-1-5-15(9-14)22(18,19)11-2-3-12-13(8-11)21-7-6-20-12/h2-3,8,16-17H,1,4-7,9-10H2/t14-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol has a molecular weight of 329.37 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 164635553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).