3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid

C16H23ClN2O5S3 — CID 166422612

IUPAC3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C16H23ClN2O5S3/c1-16(2,3)19-27(23,24)11-4-5-13(17)12(10-11)15(22)18-7-9-26-25-8-6-14(20)21/h4-5,10,19H,6-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKTZCNMRWUNKODT-UHFFFAOYSA-N
MW455.02 g/mol
LogP3.00
Rot. Bonds10

About 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422612) has the molecular formula C16H23ClN2O5S3 and a molecular weight of 455.02 g/mol. Its IUPAC name is 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422612
Molecular FormulaC16H23ClN2O5S3
Molecular Weight455.02 g/mol
Exact Mass454.05
IUPAC Name3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C16H23ClN2O5S3/c1-16(2,3)19-27(23,24)11-4-5-13(17)12(10-11)15(22)18-7-9-26-25-8-6-14(20)21/h4-5,10,19H,6-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKTZCNMRWUNKODT-UHFFFAOYSA-N
XLogP3.00
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid with MolForge

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Related Compounds

N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
5-(tert-butylsulfamoyl)-2-methyl-N-(3-methylbutyl)benzamide
CID 35515135
6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755
N-(2-benzamidoethyl)-2-chloro-5-(methylsulfamoyl)benzamide
CID 38196368
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
5-(tert-butylsulfamoyl)-N-[2-(3-chlorophenoxy)ethyl]-2-methylbenzamide
CID 55716374
2-chloro-5-(methylsulfamoyl)-N-pentylbenzamide
CID 46665691
5-(tert-butylsulfamoyl)-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 31336695
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
2-bromo-5-(tert-butylsulfamoyl)-N-(3-ethoxypropyl)benzamide
CID 32886231
5-(tert-butylsulfamoyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-2-methylbenzamide
CID 56558667

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422612) is 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSSCCC(=O)O)c1.
What is the InChIKey of 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is KTZCNMRWUNKODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S3/c1-16(2,3)19-27(23,24)11-4-5-13(17)12(10-11)15(22)18-7-9-26-25-8-6-14(20)21/h4-5,10,19H,6-9H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 455.02 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).