N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide

C19H17N3O6S — CID 7295245

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H17N3O6S/c1-2-29(24,25)14-5-3-4-12(10-14)17(23)20-19-22-21-18(28-19)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,22,23)
InChIKeyVVDMHNBQNOOZLR-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.55
Rot. Bonds5

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide (PubChem CID 7295245) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
PubChem CID7295245
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H17N3O6S/c1-2-29(24,25)14-5-3-4-12(10-14)17(23)20-19-22-21-18(28-19)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,22,23)
InChIKeyVVDMHNBQNOOZLR-UHFFFAOYSA-N
XLogP2.55
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7267152
N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
CID 7579144
3-(benzenesulfonamido)-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822797
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4591135
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43978018
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 70941439
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
3-propan-2-ylsulfonyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227747
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7655762

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide (CID 7295245) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide is CCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide?
The InChIKey is VVDMHNBQNOOZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-2-29(24,25)14-5-3-4-12(10-14)17(23)20-19-22-21-18(28-19)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,2,8-9H2,1H3,(H,20,22,23).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide has a molecular weight of 415.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide is sourced from PubChem (CID 7295245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).