N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C22H22ClN3O5S — CID 47008851

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H22ClN3O5S/c1-22(14-2-7-17-18(12-14)31-10-9-30-17)20(28)26(21(29)25-22)13-19(27)24-8-11-32-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyIBVIOAMQGOLAJV-UHFFFAOYSA-N
MW475.95 g/mol
LogP2.79
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 47008851) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID47008851
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H22ClN3O5S/c1-22(14-2-7-17-18(12-14)31-10-9-30-17)20(28)26(21(29)25-22)13-19(27)24-8-11-32-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyIBVIOAMQGOLAJV-UHFFFAOYSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4795594
N-butyl-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7962151
2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methylbutyl)acetamide
CID 7962163
2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 7595226
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 24556921
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40942530
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 7483911
N-[(2S)-butan-2-yl]-2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7962137
N-(2-chlorophenyl)-2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7962311
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7483930
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of 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) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is IBVIOAMQGOLAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-22(14-2-7-17-18(12-14)31-10-9-30-17)20(28)26(21(29)25-22)13-19(27)24-8-11-32-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 475.95 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 47008851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).