[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

C19H26ClNO7S — CID 55311600

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H26ClNO7S/c1-12(2)4-6-27-18-15(20)8-13(9-16(18)26-3)19(23)28-10-17(22)21-14-5-7-29(24,25)11-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyHVYNFPXHJZHHSC-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.23
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 55311600) has the molecular formula C19H26ClNO7S and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID55311600
Molecular FormulaC19H26ClNO7S
Molecular Weight447.94 g/mol
Exact Mass447.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H26ClNO7S/c1-12(2)4-6-27-18-15(20)8-13(9-16(18)26-3)19(23)28-10-17(22)21-14-5-7-29(24,25)11-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyHVYNFPXHJZHHSC-UHFFFAOYSA-N
XLogP2.23
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 42487122
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711594
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 6599296

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (CID 55311600) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is HVYNFPXHJZHHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO7S/c1-12(2)4-6-27-18-15(20)8-13(9-16(18)26-3)19(23)28-10-17(22)21-14-5-7-29(24,25)11-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,21,22).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 447.94 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 55311600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).