N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H18ClNO3S — CID 39549294

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)12-24-10-7-20-18(21)14-3-6-16-17(11-14)23-9-8-22-16/h1-6,11H,7-10,12H2,(H,20,21)
InChIKeyFWVWQDLCCYUETK-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 39549294) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID39549294
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)12-24-10-7-20-18(21)14-3-6-16-17(11-14)23-9-8-22-16/h1-6,11H,7-10,12H2,(H,20,21)
InChIKeyFWVWQDLCCYUETK-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.77
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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46616697

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 39549294) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FWVWQDLCCYUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)12-24-10-7-20-18(21)14-3-6-16-17(11-14)23-9-8-22-16/h1-6,11H,7-10,12H2,(H,20,21).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 363.87 g/mol, XLogP of 3.77, 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)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 39549294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).