5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid

C18H21NO4S2 — CID 87745897

IUPAC5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
SMILESCCc1ccc(SN(CC)S(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H21NO4S2/c1-4-14-7-9-15(10-8-14)24-19(5-2)25(22,23)16-11-6-13(3)17(12-16)18(20)21/h6-12H,4-5H2,1-3H3,(H,20,21)
InChIKeyPQGLPCJMPDZUTK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.97
Rot. Bonds7

About 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid

5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid (PubChem CID 87745897) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
PubChem CID87745897
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
SMILESCCc1ccc(SN(CC)S(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H21NO4S2/c1-4-14-7-9-15(10-8-14)24-19(5-2)25(22,23)16-11-6-13(3)17(12-16)18(20)21/h6-12H,4-5H2,1-3H3,(H,20,21)
InChIKeyPQGLPCJMPDZUTK-UHFFFAOYSA-N
XLogP3.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
CID 87746730
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 60951704
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455
5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid
CID 87746321

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid (CID 87745897) is 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid is CCc1ccc(SN(CC)S(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is PQGLPCJMPDZUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-4-14-7-9-15(10-8-14)24-19(5-2)25(22,23)16-11-6-13(3)17(12-16)18(20)21/h6-12H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid?
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 379.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 87745897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).