[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate

C21H19Cl2N3O5S — CID 90884518

IUPAC[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)Oc1noc2c1CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C21H19Cl2N3O5S/c22-17-7-6-14(12-18(17)23)8-10-24-21(27)30-20-16-13-26(11-9-19(16)31-25-20)32(28,29)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyVLYJKJSXCGZPHD-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.06
Rot. Bonds6

About [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate

[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate (PubChem CID 90884518) has the molecular formula C21H19Cl2N3O5S and a molecular weight of 496.37 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
PubChem CID90884518
Molecular FormulaC21H19Cl2N3O5S
Molecular Weight496.37 g/mol
Exact Mass495.04
IUPAC Name[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)Oc1noc2c1CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C21H19Cl2N3O5S/c22-17-7-6-14(12-18(17)23)8-10-24-21(27)30-20-16-13-26(11-9-19(16)31-25-20)32(28,29)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyVLYJKJSXCGZPHD-UHFFFAOYSA-N
XLogP4.06
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The IUPAC name of [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate (CID 90884518) is [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate is O=C(NCCc1ccc(Cl)c(Cl)c1)Oc1noc2c1CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The InChIKey is VLYJKJSXCGZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S/c22-17-7-6-14(12-18(17)23)8-10-24-21(27)30-20-16-13-26(11-9-19(16)31-25-20)32(28,29)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27).
What are the key properties of [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate has a molecular weight of 496.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 90884518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).