2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H16ClNO3S — CID 805322

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-13-3-1-12(2-4-13)10-23-11-17(20)19-14-5-6-15-16(9-14)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyKJMBOVSZBHUXAV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.98
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 805322) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID805322
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-13-3-1-12(2-4-13)10-23-11-17(20)19-14-5-6-15-16(9-14)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyKJMBOVSZBHUXAV-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

JNK3 inhibitor 4
CID 46911363
4-Chloro-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)benzamide
CID 732523
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732524
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfanyl)acetamide
CID 2121892
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 1292943
3-(4-chlorophenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 1322679
(E)-3-(3,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 1663479
2-(4-chloro-3-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 732522
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 892697
2-[(2,6-dichlorobenzyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2198037
2-(benzylsulfanyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 2890203

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 805322) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is KJMBOVSZBHUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-13-3-1-12(2-4-13)10-23-11-17(20)19-14-5-6-15-16(9-14)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 349.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 805322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).