ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate

C22H22N2O7S2 — CID 3950325

IUPACethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C22H22N2O7S2/c1-3-31-22(25)16-11-13-18(14-12-16)32(26,27)23-17-7-6-8-19(15-17)33(28,29)24-20-9-4-5-10-21(20)30-2/h4-15,23-24H,3H2,1-2H3
InChIKeyNBBFOHAETNFUPV-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.47
Rot. Bonds9

About ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate

ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate (PubChem CID 3950325) has the molecular formula C22H22N2O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
PubChem CID3950325
Molecular FormulaC22H22N2O7S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Nameethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C22H22N2O7S2/c1-3-31-22(25)16-11-13-18(14-12-16)32(26,27)23-17-7-6-8-19(15-17)33(28,29)24-20-9-4-5-10-21(20)30-2/h4-15,23-24H,3H2,1-2H3
InChIKeyNBBFOHAETNFUPV-UHFFFAOYSA-N
XLogP3.47
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate (CID 3950325) is ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The InChIKey is NBBFOHAETNFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S2/c1-3-31-22(25)16-11-13-18(14-12-16)32(26,27)23-17-7-6-8-19(15-17)33(28,29)24-20-9-4-5-10-21(20)30-2/h4-15,23-24H,3H2,1-2H3.
What are the key properties of ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate has a molecular weight of 490.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 3950325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).