2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid

C22H28N2O6S — CID 142866144

IUPAC2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid
SMILESCCCCN(CCO)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC)cc2C(=O)O)c1
InChIInChI=1S/C22H28N2O6S/c1-3-5-11-24(12-13-25)31(29,30)18-8-6-7-17(15-18)21(26)23-20-10-9-16(4-2)14-19(20)22(27)28/h6-10,14-15,25H,3-5,11-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyUALIICCAMHVINB-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.98
Rot. Bonds11

About 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid

2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid (PubChem CID 142866144) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid
PubChem CID142866144
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid
SMILESCCCCN(CCO)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC)cc2C(=O)O)c1
InChIInChI=1S/C22H28N2O6S/c1-3-5-11-24(12-13-25)31(29,30)18-8-6-7-17(15-18)21(26)23-20-10-9-16(4-2)14-19(20)22(27)28/h6-10,14-15,25H,3-5,11-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyUALIICCAMHVINB-UHFFFAOYSA-N
XLogP2.98
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(dipropylsulfamoyl)benzoyl]amino]benzoic acid
CID 45340807
3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid
CID 4240708
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396
3-[bis(2-hydroxyethyl)sulfamoyl]-N-(4-bromophenyl)benzamide
CID 1356047
3-(dipropylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26914144
3-bromo-N-[4-(dibutylsulfamoyl)phenyl]benzamide
CID 4121831
N-(2-hydroxyethyl)-3-propanoyl-N-propylbenzenesulfonamide
CID 61252203
3-[butyl(methyl)sulfamoyl]-N-(2,4-difluorophenyl)benzamide
CID 109065487
3-(diethylsulfamoyl)-N-(2-hydroxyphenyl)benzamide
CID 793744
3-(dipropylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591009
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid
CID 142866203

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid?
The IUPAC name of 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid (CID 142866144) is 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid.
What is the SMILES notation for 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid?
The canonical SMILES for 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid is CCCCN(CCO)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC)cc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid?
The InChIKey is UALIICCAMHVINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-3-5-11-24(12-13-25)31(29,30)18-8-6-7-17(15-18)21(26)23-20-10-9-16(4-2)14-19(20)22(27)28/h6-10,14-15,25H,3-5,11-13H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid?
2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid has a molecular weight of 448.54 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid is sourced from PubChem (CID 142866144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).