ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate

C20H21NO7S2 — CID 42363956

IUPACethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21NO7S2/c1-2-28-20(23)17-8-3-4-9-18(17)21-19(22)14-6-5-7-15(12-14)30(26,27)16-10-11-29(24,25)13-16/h3-9,12,16H,2,10-11,13H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyGDKNDJNUYQYPBG-MRXNPFEDSA-N
MW451.52 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate

ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate (PubChem CID 42363956) has the molecular formula C20H21NO7S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate
PubChem CID42363956
Molecular FormulaC20H21NO7S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Nameethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21NO7S2/c1-2-28-20(23)17-8-3-4-9-18(17)21-19(22)14-6-5-7-15(12-14)30(26,27)16-10-11-29(24,25)13-16/h3-9,12,16H,2,10-11,13H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyGDKNDJNUYQYPBG-MRXNPFEDSA-N
XLogP2.08
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate with MolForge

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 42363700
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 38996692
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 4661420
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
3-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 22829683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate (CID 42363956) is ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate?
The InChIKey is GDKNDJNUYQYPBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO7S2/c1-2-28-20(23)17-8-3-4-9-18(17)21-19(22)14-6-5-7-15(12-14)30(26,27)16-10-11-29(24,25)13-16/h3-9,12,16H,2,10-11,13H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate?
ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate has a molecular weight of 451.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 42363956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).