[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

C23H34N2O5S — CID 42898704

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H34N2O5S/c1-2-3-14-24-21-12-8-7-11-20(21)23(27)30-16-22(26)25(18-9-5-4-6-10-18)19-13-15-31(28,29)17-19/h7-8,11-12,18-19,24H,2-6,9-10,13-17H2,1H3
InChIKeyCCRBZPKSDGCPPK-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.40
Rot. Bonds9

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 42898704) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID42898704
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H34N2O5S/c1-2-3-14-24-21-12-8-7-11-20(21)23(27)30-16-22(26)25(18-9-5-4-6-10-18)19-13-15-31(28,29)17-19/h7-8,11-12,18-19,24H,2-6,9-10,13-17H2,1H3
InChIKeyCCRBZPKSDGCPPK-UHFFFAOYSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613877
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 55390017
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (CID 42898704) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is CCRBZPKSDGCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-2-3-14-24-21-12-8-7-11-20(21)23(27)30-16-22(26)25(18-9-5-4-6-10-18)19-13-15-31(28,29)17-19/h7-8,11-12,18-19,24H,2-6,9-10,13-17H2,1H3.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 450.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 42898704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).