[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate

C19H24BrNO5S — CID 42978566

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO5S/c20-15-8-6-14(7-9-15)19(23)26-12-18(22)21(16-4-2-1-3-5-16)17-10-11-27(24,25)13-17/h6-9,16-17H,1-5,10-13H2
InChIKeyBNXKEKVTPAZYDN-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.95
Rot. Bonds5

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 42978566) has the molecular formula C19H24BrNO5S and a molecular weight of 458.37 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
PubChem CID42978566
Molecular FormulaC19H24BrNO5S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO5S/c20-15-8-6-14(7-9-15)19(23)26-12-18(22)21(16-4-2-1-3-5-16)17-10-11-27(24,25)13-17/h6-9,16-17H,1-5,10-13H2
InChIKeyBNXKEKVTPAZYDN-UHFFFAOYSA-N
XLogP2.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[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-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[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-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[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-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 55318945

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate (CID 42978566) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate is O=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is BNXKEKVTPAZYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO5S/c20-15-8-6-14(7-9-15)19(23)26-12-18(22)21(16-4-2-1-3-5-16)17-10-11-27(24,25)13-17/h6-9,16-17H,1-5,10-13H2.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 458.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 42978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).