2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate

C23H22ClNO8S — CID 19871420

IUPAC2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO8S/c1-15(26)31-11-9-25(10-12-32-16(2)27)19-6-3-17-13-22(23(28)33-21(17)14-19)34(29,30)20-7-4-18(24)5-8-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUKRLLTQWBMNGLZ-UHFFFAOYSA-N
MW507.95 g/mol
LogP3.21
Rot. Bonds9

About 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate

2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate (PubChem CID 19871420) has the molecular formula C23H22ClNO8S and a molecular weight of 507.95 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate
PubChem CID19871420
Molecular FormulaC23H22ClNO8S
Molecular Weight507.95 g/mol
Exact Mass507.08
IUPAC Name2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO8S/c1-15(26)31-11-9-25(10-12-32-16(2)27)19-6-3-17-13-22(23(28)33-21(17)14-19)34(29,30)20-7-4-18(24)5-8-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUKRLLTQWBMNGLZ-UHFFFAOYSA-N
XLogP3.21
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate (CID 19871420) is 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1.
What is the InChIKey of 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate?
The InChIKey is UKRLLTQWBMNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO8S/c1-15(26)31-11-9-25(10-12-32-16(2)27)19-6-3-17-13-22(23(28)33-21(17)14-19)34(29,30)20-7-4-18(24)5-8-20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate has a molecular weight of 507.95 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate is sourced from PubChem (CID 19871420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).