3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol

C12H17NO5S — CID 64899275

IUPAC3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol
SMILESNC(CCO)CS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO5S/c13-9(3-4-14)8-19(15,16)10-1-2-11-12(7-10)18-6-5-17-11/h1-2,7,9,14H,3-6,8,13H2
InChIKeyQRKDHARENBRUAZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.06
Rot. Bonds5

About 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol

3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol (PubChem CID 64899275) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol
PubChem CID64899275
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol
SMILESNC(CCO)CS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO5S/c13-9(3-4-14)8-19(15,16)10-1-2-11-12(7-10)18-6-5-17-11/h1-2,7,9,14H,3-6,8,13H2
InChIKeyQRKDHARENBRUAZ-UHFFFAOYSA-N
XLogP-0.06
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
CID 119657872
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
CID 117036428

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol?
The IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol (CID 64899275) is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol?
The canonical SMILES for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol is NC(CCO)CS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol?
The InChIKey is QRKDHARENBRUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c13-9(3-4-14)8-19(15,16)10-1-2-11-12(7-10)18-6-5-17-11/h1-2,7,9,14H,3-6,8,13H2.
What are the key properties of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol?
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol has a molecular weight of 287.34 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)butan-1-ol is sourced from PubChem (CID 64899275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).