3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide

C14H21NO5S — CID 25280640

IUPAC3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO5S/c1-3-11(2)15-21(16,17)8-4-7-18-12-5-6-13-14(9-12)20-10-19-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyNNRYUCWACBNGQE-NSHDSACASA-N
MW315.39 g/mol
LogP1.90
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide

3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide (PubChem CID 25280640) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
PubChem CID25280640
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO5S/c1-3-11(2)15-21(16,17)8-4-7-18-12-5-6-13-14(9-12)20-10-19-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyNNRYUCWACBNGQE-NSHDSACASA-N
XLogP1.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.90
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

3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
3-(1,3-benzodioxol-5-yloxy)-N-cyclopropylpropane-1-sulfonamide
CID 16884275
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
CID 16884285
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide (CID 25280640) is 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide is CC[C@H](C)NS(=O)(=O)CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide?
The InChIKey is NNRYUCWACBNGQE-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-11(2)15-21(16,17)8-4-7-18-12-5-6-13-14(9-12)20-10-19-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide?
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 25280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).