2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide

C17H19NO5S — CID 47066494

IUPAC2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(OCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H19NO5S/c1-22-13-8-9-15(17(18)19)16(12-13)23-10-5-11-24(20,21)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,19)
InChIKeyDMPYOAQZGRBXRM-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.04
Rot. Bonds8

About 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide

2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide (PubChem CID 47066494) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide
PubChem CID47066494
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(OCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H19NO5S/c1-22-13-8-9-15(17(18)19)16(12-13)23-10-5-11-24(20,21)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,19)
InChIKeyDMPYOAQZGRBXRM-UHFFFAOYSA-N
XLogP2.04
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide?
The IUPAC name of 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide (CID 47066494) is 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide is COc1ccc(C(N)=O)c(OCCCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide?
The InChIKey is DMPYOAQZGRBXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-22-13-8-9-15(17(18)19)16(12-13)23-10-5-11-24(20,21)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,19).
What are the key properties of 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide?
2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide has a molecular weight of 349.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propoxy]-4-methoxybenzamide is sourced from PubChem (CID 47066494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).