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

C20H22ClNO3S — CID 52795053

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO3S/c1-20(2,14-3-8-17-18(13-14)25-11-10-24-17)19(23)22-9-12-26-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyFZJTUVWLJYIBJQ-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.30
Rot. Bonds6

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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide (PubChem CID 52795053) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
PubChem CID52795053
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO3S/c1-20(2,14-3-8-17-18(13-14)25-11-10-24-17)19(23)22-9-12-26-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyFZJTUVWLJYIBJQ-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113197929
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 123451427
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 86882821
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47008851
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 113197955
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51099771
N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 99809011
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 113197917

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide (CID 52795053) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide is CC(C)(C(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The InChIKey is FZJTUVWLJYIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-20(2,14-3-8-17-18(13-14)25-11-10-24-17)19(23)22-9-12-26-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide has a molecular weight of 391.92 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide is sourced from PubChem (CID 52795053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).