3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate

C25H27ClFN3O8S — CID 70137822

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H17ClFNO4.C8H10N2O4S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h7-8,10H,3-6H2,1-2H3;2-5H,9H2,1H3,(H,10,11)
InChIKeyRZKQQJFXGQDFCU-UHFFFAOYSA-N
MW584.02 g/mol
LogP4.89
Rot. Bonds5

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate (PubChem CID 70137822) has the molecular formula C25H27ClFN3O8S and a molecular weight of 584.02 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate
PubChem CID70137822
Molecular FormulaC25H27ClFN3O8S
Molecular Weight584.02 g/mol
Exact Mass583.12
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H17ClFNO4.C8H10N2O4S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h7-8,10H,3-6H2,1-2H3;2-5H,9H2,1H3,(H,10,11)
InChIKeyRZKQQJFXGQDFCU-UHFFFAOYSA-N
XLogP4.89
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.02
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate (CID 70137822) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COC(=O)NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate?
The InChIKey is RZKQQJFXGQDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C8H10N2O4S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h7-8,10H,3-6H2,1-2H3;2-5H,9H2,1H3,(H,10,11).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate has a molecular weight of 584.02 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate is sourced from PubChem (CID 70137822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).