[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

C26H29N3O9S2 — CID 4830648

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIInChI=1S/C26H29N3O9S2/c1-4-29(5-2)40(35,36)21-12-8-18(9-13-21)27-25(31)17-38-26(32)23-16-22(14-15-24(23)30)39(33,34)28-19-6-10-20(37-3)11-7-19/h6-16,28,30H,4-5,17H2,1-3H3,(H,27,31)
InChIKeyBDOYXDAAMLHNJB-UHFFFAOYSA-N
MW591.66 g/mol
LogP3.03
Rot. Bonds12

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 4830648) has the molecular formula C26H29N3O9S2 and a molecular weight of 591.66 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID4830648
Molecular FormulaC26H29N3O9S2
Molecular Weight591.66 g/mol
Exact Mass591.13
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIInChI=1S/C26H29N3O9S2/c1-4-29(5-2)40(35,36)21-12-8-18(9-13-21)27-25(31)17-38-26(32)23-16-22(14-15-24(23)30)39(33,34)28-19-6-10-20(37-3)11-7-19/h6-16,28,30H,4-5,17H2,1-3H3,(H,27,31)
InChIKeyBDOYXDAAMLHNJB-UHFFFAOYSA-N
XLogP3.03
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 4830648) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is BDOYXDAAMLHNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O9S2/c1-4-29(5-2)40(35,36)21-12-8-18(9-13-21)27-25(31)17-38-26(32)23-16-22(14-15-24(23)30)39(33,34)28-19-6-10-20(37-3)11-7-19/h6-16,28,30H,4-5,17H2,1-3H3,(H,27,31).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 591.66 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4830648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).