[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

C19H19BrN2O8S — CID 5162667

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESO=C(COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrN2O8S/c20-12-1-4-14(5-2-12)31(26,27)22-15(10-23)19(25)30-11-18(24)21-13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22-23H,7-8,10-11H2,(H,21,24)
InChIKeyDCRBNNPZIMCNIP-UHFFFAOYSA-N
MW515.34 g/mol
LogP1.04
Rot. Bonds8

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 5162667) has the molecular formula C19H19BrN2O8S and a molecular weight of 515.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID5162667
Molecular FormulaC19H19BrN2O8S
Molecular Weight515.34 g/mol
Exact Mass514.00
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESO=C(COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19BrN2O8S/c20-12-1-4-14(5-2-12)31(26,27)22-15(10-23)19(25)30-11-18(24)21-13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22-23H,7-8,10-11H2,(H,21,24)
InChIKeyDCRBNNPZIMCNIP-UHFFFAOYSA-N
XLogP1.04
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (CID 5162667) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is O=C(COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is DCRBNNPZIMCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O8S/c20-12-1-4-14(5-2-12)31(26,27)22-15(10-23)19(25)30-11-18(24)21-13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22-23H,7-8,10-11H2,(H,21,24).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 515.34 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 5162667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).