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

C19H23ClN2O7S — CID 55318945

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23ClN2O7S/c20-16-7-6-13(10-17(16)22(25)26)19(24)29-11-18(23)21(14-4-2-1-3-5-14)15-8-9-30(27,28)12-15/h6-7,10,14-15H,1-5,8-9,11-12H2
InChIKeyQKVGWOXFEUUBJK-UHFFFAOYSA-N
MW458.92 g/mol
LogP2.75
Rot. Bonds6

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

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 55318945) has the molecular formula C19H23ClN2O7S and a molecular weight of 458.92 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID55318945
Molecular FormulaC19H23ClN2O7S
Molecular Weight458.92 g/mol
Exact Mass458.09
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23ClN2O7S/c20-16-7-6-13(10-17(16)22(25)26)19(24)29-11-18(23)21(14-4-2-1-3-5-14)15-8-9-30(27,28)12-15/h6-7,10,14-15H,1-5,8-9,11-12H2
InChIKeyQKVGWOXFEUUBJK-UHFFFAOYSA-N
XLogP2.75
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[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-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2569224

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 55318945) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is QKVGWOXFEUUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O7S/c20-16-7-6-13(10-17(16)22(25)26)19(24)29-11-18(23)21(14-4-2-1-3-5-14)15-8-9-30(27,28)12-15/h6-7,10,14-15H,1-5,8-9,11-12H2.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 458.92 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 55318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).