2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid

C22H21NO5S2 — CID 71171327

IUPAC2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(SCc3cccc(O)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H21NO5S2/c1-2-16-6-11-20(13-21(16)22(25)26)30(27,28)23-17-7-9-19(10-8-17)29-14-15-4-3-5-18(24)12-15/h3-13,23-24H,2,14H2,1H3,(H,25,26)
InChIKeyLXWZMDVOMMFRRM-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.75
Rot. Bonds8

About 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid

2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 71171327) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
PubChem CID71171327
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(SCc3cccc(O)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H21NO5S2/c1-2-16-6-11-20(13-21(16)22(25)26)30(27,28)23-17-7-9-19(10-8-17)29-14-15-4-3-5-18(24)12-15/h3-13,23-24H,2,14H2,1H3,(H,25,26)
InChIKeyLXWZMDVOMMFRRM-UHFFFAOYSA-N
XLogP4.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 58937155
3-amino-4-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 61166904
3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937165
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
CID 58937065
2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937063
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
CID 54677693
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
2-(methylamino)-5-(phenylsulfamoyl)benzoic acid
CID 99988698
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid (CID 71171327) is 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid is CCc1ccc(S(=O)(=O)Nc2ccc(SCc3cccc(O)c3)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is LXWZMDVOMMFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-2-16-6-11-20(13-21(16)22(25)26)30(27,28)23-17-7-9-19(10-8-17)29-14-15-4-3-5-18(24)12-15/h3-13,23-24H,2,14H2,1H3,(H,25,26).
What are the key properties of 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 71171327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).