ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate

C21H20N2O5S2 — CID 46391728

IUPACethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O5S2/c1-3-28-21(25)15-8-7-9-16(14-15)22-20(24)19-18(12-13-29-19)23(2)30(26,27)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyZHXGSHWBGZEFKB-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.00
Rot. Bonds7

About ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate

ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate (PubChem CID 46391728) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate
PubChem CID46391728
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Nameethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O5S2/c1-3-28-21(25)15-8-7-9-16(14-15)22-20(24)19-18(12-13-29-19)23(2)30(26,27)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,24)
InChIKeyZHXGSHWBGZEFKB-UHFFFAOYSA-N
XLogP4.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-ethylphenyl)-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391736
N-[2-(hydrazinecarbonyl)thiophen-3-yl]-N-methylbenzenesulfonamide
CID 52940435
N-(3-methoxyphenyl)-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391741
ethyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
CID 1303909
N-(4-ethylphenyl)-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391737
3-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 25436428
N-(3-acetylphenyl)-2-[benzenesulfonyl(methyl)amino]benzamide
CID 126346371
3-[benzenesulfonyl(methyl)amino]-N-[(4-ethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46391656
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015
ethyl 3-[(2-ethylsulfonylbenzoyl)amino]benzoate
CID 51211880
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate (CID 46391728) is ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is ZHXGSHWBGZEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-28-21(25)15-8-7-9-16(14-15)22-20(24)19-18(12-13-29-19)23(2)30(26,27)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate?
ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 444.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[benzenesulfonyl(methyl)amino]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 46391728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).