3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide

C16H15NO5S — CID 3163467

IUPAC3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c18-16(8-9-23(19,20)13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)22-11-21-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyQXZZGUNYHZRPCH-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.22
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide

3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 3163467) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID3163467
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c18-16(8-9-23(19,20)13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)22-11-21-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyQXZZGUNYHZRPCH-UHFFFAOYSA-N
XLogP2.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide (CID 3163467) is 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is QXZZGUNYHZRPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-16(8-9-23(19,20)13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)22-11-21-14/h1-7,10H,8-9,11H2,(H,17,18).
What are the key properties of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide?
3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 333.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 3163467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).