4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid

C23H31N3O5S2 — CID 54126433

IUPAC4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)NCCCC)c1Sc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H31N3O5S2/c1-4-6-12-24-20-14-17(23(28)29)15-21(33(30,31)25-13-7-5-2)22(20)32-19-10-8-18(9-11-19)26-16(3)27/h8-11,14-15,24-25H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNRGUOQNCPZCJNC-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.78
Rot. Bonds13

About 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid

4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid (PubChem CID 54126433) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid
PubChem CID54126433
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)NCCCC)c1Sc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H31N3O5S2/c1-4-6-12-24-20-14-17(23(28)29)15-21(33(30,31)25-13-7-5-2)22(20)32-19-10-8-18(9-11-19)26-16(3)27/h8-11,14-15,24-25H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNRGUOQNCPZCJNC-UHFFFAOYSA-N
XLogP4.78
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid
CID 123278315
3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
CID 99977589
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
CID 131864336
CID 131864336
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
N-[5-(butylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100553378

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid?
The IUPAC name of 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid (CID 54126433) is 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid is CCCCNc1cc(C(=O)O)cc(S(=O)(=O)NCCCC)c1Sc1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid?
The InChIKey is NRGUOQNCPZCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-4-6-12-24-20-14-17(23(28)29)15-21(33(30,31)25-13-7-5-2)22(20)32-19-10-8-18(9-11-19)26-16(3)27/h8-11,14-15,24-25H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid?
4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid has a molecular weight of 493.65 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid is sourced from PubChem (CID 54126433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).