[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate

C24H21ClN2O8S — CID 2340547

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O8S/c1-27(36(30,31)20-9-2-16(25)3-10-20)18-5-7-19(8-6-18)32-14-24(29)33-13-23(28)26-17-4-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyKBFJVXNXXQSPEK-UHFFFAOYSA-N
MW532.96 g/mol
LogP3.45
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 2340547) has the molecular formula C24H21ClN2O8S and a molecular weight of 532.96 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID2340547
Molecular FormulaC24H21ClN2O8S
Molecular Weight532.96 g/mol
Exact Mass532.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O8S/c1-27(36(30,31)20-9-2-16(25)3-10-20)18-5-7-19(8-6-18)32-14-24(29)33-13-23(28)26-17-4-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyKBFJVXNXXQSPEK-UHFFFAOYSA-N
XLogP3.45
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128509
N-(3-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2332931
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524029
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 2339750
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3526342
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 25039582
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 5059176
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356434

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 2340547) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is KBFJVXNXXQSPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O8S/c1-27(36(30,31)20-9-2-16(25)3-10-20)18-5-7-19(8-6-18)32-14-24(29)33-13-23(28)26-17-4-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,26,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 532.96 g/mol, XLogP of 3.45, 9 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-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 2340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).