[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C20H19ClN2O8S — CID 2432882

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O8S/c21-16-3-2-14(32(26,27)23-5-7-28-8-6-23)10-15(16)20(25)29-11-19(24)22-13-1-4-17-18(9-13)31-12-30-17/h1-4,9-10H,5-8,11-12H2,(H,22,24)
InChIKeyOZZFFBQVBZCHNC-UHFFFAOYSA-N
MW482.90 g/mol
LogP1.89
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2432882) has the molecular formula C20H19ClN2O8S and a molecular weight of 482.90 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2432882
Molecular FormulaC20H19ClN2O8S
Molecular Weight482.90 g/mol
Exact Mass482.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O8S/c21-16-3-2-14(32(26,27)23-5-7-28-8-6-23)10-15(16)20(25)29-11-19(24)22-13-1-4-17-18(9-13)31-12-30-17/h1-4,9-10H,5-8,11-12H2,(H,22,24)
InChIKeyOZZFFBQVBZCHNC-UHFFFAOYSA-N
XLogP1.89
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 2432882) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OZZFFBQVBZCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O8S/c21-16-3-2-14(32(26,27)23-5-7-28-8-6-23)10-15(16)20(25)29-11-19(24)22-13-1-4-17-18(9-13)31-12-30-17/h1-4,9-10H,5-8,11-12H2,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 482.90 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2432882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).