[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C19H25NO7S2 — CID 43031852

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO7S2/c1-28(23,24)17-8-6-14(7-9-17)19(22)27-12-18(21)20(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6-9,15-16H,2-5,10-13H2,1H3
InChIKeyYWWKPIBHZPXDEG-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.21
Rot. Bonds6

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 43031852) has the molecular formula C19H25NO7S2 and a molecular weight of 443.54 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID43031852
Molecular FormulaC19H25NO7S2
Molecular Weight443.54 g/mol
Exact Mass443.11
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO7S2/c1-28(23,24)17-8-6-14(7-9-17)19(22)27-12-18(21)20(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6-9,15-16H,2-5,10-13H2,1H3
InChIKeyYWWKPIBHZPXDEG-UHFFFAOYSA-N
XLogP1.21
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7703996
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16563833
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 43031852) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is YWWKPIBHZPXDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S2/c1-28(23,24)17-8-6-14(7-9-17)19(22)27-12-18(21)20(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6-9,15-16H,2-5,10-13H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 443.54 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 43031852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).