3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid

C18H22N2O7S2 — CID 3881028

IUPAC3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H22N2O7S2/c1-4-20(5-2)29(25,26)15-9-10-17(27-3)16(12-15)19-28(23,24)14-8-6-7-13(11-14)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyTXCOMAHSEIWNSR-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.22
Rot. Bonds9

About 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid

3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid (PubChem CID 3881028) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid
PubChem CID3881028
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H22N2O7S2/c1-4-20(5-2)29(25,26)15-9-10-17(27-3)16(12-15)19-28(23,24)14-8-6-7-13(11-14)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyTXCOMAHSEIWNSR-UHFFFAOYSA-N
XLogP2.22
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
Ethyl 4-[(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoate
CID 4585809
Ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 5019635
3-[(4-Methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5099598
3-[(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
Methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate
CID 3368161
3-[(2-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2318420
4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 2079757
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 2329577

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid (CID 3881028) is 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid is CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid?
The InChIKey is TXCOMAHSEIWNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-4-20(5-2)29(25,26)15-9-10-17(27-3)16(12-15)19-28(23,24)14-8-6-7-13(11-14)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid?
3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3881028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).