4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine

C11H15NO4S — CID 28753441

IUPAC4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO4S/c12-5-1-2-6-17(13,14)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8,12H2
InChIKeyIDFZYMMYBHLPCS-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.93
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine

4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine (PubChem CID 28753441) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
PubChem CID28753441
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO4S/c12-5-1-2-6-17(13,14)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8,12H2
InChIKeyIDFZYMMYBHLPCS-UHFFFAOYSA-N
XLogP0.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine
CID 94697951
3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine
CID 116853275
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
4-(4-fluorophenyl)sulfonylbutan-1-amine
CID 28753396
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82355083
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
CID 64646666
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine (CID 28753441) is 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine is NCCCCS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine?
The InChIKey is IDFZYMMYBHLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c12-5-1-2-6-17(13,14)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8,12H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine?
4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine has a molecular weight of 257.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine is sourced from PubChem (CID 28753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).