5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid

C18H20N2O6S — CID 38944051

IUPAC5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S/c1-3-19-17(22)9-12-4-6-13(7-5-12)20-27(25,26)16-10-14(18(23)24)15(21)8-11(16)2/h4-8,10,20-21H,3,9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyBIJLEVXDNMRYLV-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.88
Rot. Bonds7

About 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid

5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid (PubChem CID 38944051) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid
PubChem CID38944051
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S/c1-3-19-17(22)9-12-4-6-13(7-5-12)20-27(25,26)16-10-14(18(23)24)15(21)8-11(16)2/h4-8,10,20-21H,3,9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyBIJLEVXDNMRYLV-UHFFFAOYSA-N
XLogP1.88
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[4-(methanesulfonamido)phenyl]acetamide
CID 60747826
2-hydroxy-4-methyl-5-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 43540191
2-hydroxy-5-[[2-(methanesulfonamido)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 55676420
5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 55603645
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2-hydroxy-4-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395257
2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61403390
5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2-hydroxy-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 63822246
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid (CID 38944051) is 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid is CCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)cc1.
What is the InChIKey of 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The InChIKey is BIJLEVXDNMRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-3-19-17(22)9-12-4-6-13(7-5-12)20-27(25,26)16-10-14(18(23)24)15(21)8-11(16)2/h4-8,10,20-21H,3,9H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid has a molecular weight of 392.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 38944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).