5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid

C23H23NO4S2 — CID 11532289

IUPAC5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid
SMILESCCc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-17-5-7-18(8-6-17)15-29-20-11-9-19(10-12-20)24-30(27,28)21-13-4-16(2)22(14-21)23(25)26/h4-14,24H,3,15H2,1-2H3,(H,25,26)
InChIKeyVRAPCAZHERPDQO-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.35
Rot. Bonds8

About 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid

5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 11532289) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID11532289
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid
SMILESCCc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-17-5-7-18(8-6-17)15-29-20-11-9-19(10-12-20)24-30(27,28)21-13-4-16(2)22(14-21)23(25)26/h4-14,24H,3,15H2,1-2H3,(H,25,26)
InChIKeyVRAPCAZHERPDQO-UHFFFAOYSA-N
XLogP5.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(Naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122623097
4-[[4-[(3-Boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 52940012
2-[(4-Cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122622711
5-(2-Phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
CID 122623143
Hsd17B13-IN-3
CID 1520324
3-{[(4-Cyclohexylphenyl)sulfonyl]amino}benzoic acid
CID 1069254
3-[(2-phenylphenyl)sulfamoyl]benzoic Acid
CID 2095484
3-[(2-Benzylphenyl)sulfamoyl]benzoic acid
CID 2478696
3-[(4-Phenylphenyl)sulfamoyl]benzoic acid
CID 2407151
4-Methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
4-[[4-(3,4-Dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
CID 4854242
4-(4-Aminophenyl)sulfonylbenzoic acid
CID 257489

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid (CID 11532289) is 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid is CCc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is VRAPCAZHERPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-3-17-5-7-18(8-6-17)15-29-20-11-9-19(10-12-20)24-30(27,28)21-13-4-16(2)22(14-21)23(25)26/h4-14,24H,3,15H2,1-2H3,(H,25,26).
What are the key properties of 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid?
5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 11532289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).