[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C23H31N3O5S — CID 55702018

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)N(C3CCCCC3)C3CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C23H31N3O5S/c1-17-11-13-25(24-17)19-9-7-18(8-10-19)23(28)31-15-22(27)26(20-5-3-2-4-6-20)21-12-14-32(29,30)16-21/h7-10,20-21H,2-6,11-16H2,1H3
InChIKeyXKVAYUBXLSAZLE-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.78
Rot. Bonds6

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55702018) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55702018
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)N(C3CCCCC3)C3CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C23H31N3O5S/c1-17-11-13-25(24-17)19-9-7-18(8-10-19)23(28)31-15-22(27)26(20-5-3-2-4-6-20)21-12-14-32(29,30)16-21/h7-10,20-21H,2-6,11-16H2,1H3
InChIKeyXKVAYUBXLSAZLE-UHFFFAOYSA-N
XLogP2.78
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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-[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-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[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-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 43032167
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694442

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55702018) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OCC(=O)N(C3CCCCC3)C3CCS(=O)(=O)C3)cc2)CC1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is XKVAYUBXLSAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-17-11-13-25(24-17)19-9-7-18(8-10-19)23(28)31-15-22(27)26(20-5-3-2-4-6-20)21-12-14-32(29,30)16-21/h7-10,20-21H,2-6,11-16H2,1H3.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 461.58 g/mol, XLogP of 2.78, 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-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55702018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).