N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide

C18H18ClNO3S — CID 78867733

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-2-4-14(5-3-12)24-11-17(21)20-10-13-8-15(19)18-16(9-13)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyVLZPNLKNIWYVHY-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.83
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 78867733) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID78867733
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-2-4-14(5-3-12)24-11-17(21)20-10-13-8-15(19)18-16(9-13)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyVLZPNLKNIWYVHY-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78867432
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9405679
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112821394
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55395050
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide (CID 78867733) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is VLZPNLKNIWYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-2-4-14(5-3-12)24-11-17(21)20-10-13-8-15(19)18-16(9-13)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 363.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 78867733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).