3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide

C17H19NO5S — CID 4519474

IUPAC3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-22-13-8-9-15(16(12-13)23-2)18-17(19)10-11-24(20,21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyVBTRTGZLFOPUBZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.51
Rot. Bonds7

About 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide

3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide (PubChem CID 4519474) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide
PubChem CID4519474
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-22-13-8-9-15(16(12-13)23-2)18-17(19)10-11-24(20,21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyVBTRTGZLFOPUBZ-UHFFFAOYSA-N
XLogP2.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide (CID 4519474) is 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide?
The InChIKey is VBTRTGZLFOPUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-22-13-8-9-15(16(12-13)23-2)18-17(19)10-11-24(20,21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide?
3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 349.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 4519474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).