N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide

C18H18ClNO4S — CID 51284084

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO4S/c1-25(22)14-4-2-13(3-5-14)18(21)20-7-6-12-10-15(19)17-16(11-12)23-8-9-24-17/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyZJEDQEBJKPZEBT-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.82
Rot. Bonds5

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide (PubChem CID 51284084) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
PubChem CID51284084
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO4S/c1-25(22)14-4-2-13(3-5-14)18(21)20-7-6-12-10-15(19)17-16(11-12)23-8-9-24-17/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyZJEDQEBJKPZEBT-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
CID 55821602
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088894
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615849
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55466900
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide (CID 51284084) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide is CS(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide?
The InChIKey is ZJEDQEBJKPZEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-25(22)14-4-2-13(3-5-14)18(21)20-7-6-12-10-15(19)17-16(11-12)23-8-9-24-17/h2-5,10-11H,6-9H2,1H3,(H,20,21).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide has a molecular weight of 379.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide is sourced from PubChem (CID 51284084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).