3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C17H16ClNO3S — CID 2929090

IUPAC3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-12-1-4-14(5-2-12)23-10-7-17(20)19-13-3-6-15-16(11-13)22-9-8-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyVFZIWAGASKJDNQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.23
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2929090) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2929090
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-12-1-4-14(5-2-12)23-10-7-17(20)19-13-3-6-15-16(11-13)22-9-8-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyVFZIWAGASKJDNQ-UHFFFAOYSA-N
XLogP4.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2929090) is 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is O=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is VFZIWAGASKJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-12-1-4-14(5-2-12)23-10-7-17(20)19-13-3-6-15-16(11-13)22-9-8-21-15/h1-6,11H,7-10H2,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 349.84 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2929090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).