2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C19H20ClNO3S — CID 46664322

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCc2cc(Cl)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20ClNO3S/c1-11-4-12(2)18(13(3)5-11)21-17(22)9-25-8-14-6-15(20)19-16(7-14)23-10-24-19/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyZJBSHBNKXOXBGD-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.87
Rot. Bonds5

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 46664322) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID46664322
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCc2cc(Cl)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20ClNO3S/c1-11-4-12(2)18(13(3)5-11)21-17(22)9-25-8-14-6-15(20)19-16(7-14)23-10-24-19/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyZJBSHBNKXOXBGD-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51283353
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043821
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2-fluorophenyl)acetamide
CID 8968598
4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9187370
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 46664322) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSCc2cc(Cl)c3c(c2)OCO3)c(C)c1.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is ZJBSHBNKXOXBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-11-4-12(2)18(13(3)5-11)21-17(22)9-25-8-14-6-15(20)19-16(7-14)23-10-24-19/h4-7H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 377.89 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 46664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).