3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide

C16H17NO4S — CID 4087658

IUPAC3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide
SMILESCc1ccc(O)c(NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-12-7-8-15(18)14(11-12)17-16(19)9-10-22(20,21)13-5-3-2-4-6-13/h2-8,11,18H,9-10H2,1H3,(H,17,19)
InChIKeyQJCIDLJETZHFRD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.50
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide

3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide (PubChem CID 4087658) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide
PubChem CID4087658
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide
SMILESCc1ccc(O)c(NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-12-7-8-15(18)14(11-12)17-16(19)9-10-22(20,21)13-5-3-2-4-6-13/h2-8,11,18H,9-10H2,1H3,(H,17,19)
InChIKeyQJCIDLJETZHFRD-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide (CID 4087658) is 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide is Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide?
The InChIKey is QJCIDLJETZHFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-7-8-15(18)14(11-12)17-16(19)9-10-22(20,21)13-5-3-2-4-6-13/h2-8,11,18H,9-10H2,1H3,(H,17,19).
What are the key properties of 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide?
3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide has a molecular weight of 319.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2-hydroxy-5-methylphenyl)propanamide is sourced from PubChem (CID 4087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).