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

C18H17Cl2NO3S — CID 3880101

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C18H17Cl2NO3S/c19-13-6-5-12(9-14(13)20)11-25-8-7-21-18(22)17-10-23-15-3-1-2-4-16(15)24-17/h1-6,9,17H,7-8,10-11H2,(H,21,22)
InChIKeyAZNBPLJFVHNTNT-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.18
Rot. Bonds6

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

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3880101) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3880101
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C18H17Cl2NO3S/c19-13-6-5-12(9-14(13)20)11-25-8-7-21-18(22)17-10-23-15-3-1-2-4-16(15)24-17/h1-6,9,17H,7-8,10-11H2,(H,21,22)
InChIKeyAZNBPLJFVHNTNT-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.18
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-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922696
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933
(3R)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9049885
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
CID 126180652
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3880101) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AZNBPLJFVHNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c19-13-6-5-12(9-14(13)20)11-25-8-7-21-18(22)17-10-23-15-3-1-2-4-16(15)24-17/h1-6,9,17H,7-8,10-11H2,(H,21,22).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).