3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid

C22H25Cl3N2O4S2 — CID 23401698

IUPAC3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
SMILESC[C@H](CCCCN1CCSC1C(=O)O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O4S2/c1-15(4-2-3-11-26-12-13-32-21(26)22(28)29)27(20-14-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,14-15,21H,2-4,11-13H2,1H3,(H,28,29)/t15-,21?/m1/s1
InChIKeyYCPMZSNOIBVMNS-RBFZIWAESA-N
MW551.95 g/mol
LogP5.86
Rot. Bonds10

About 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid

3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 23401698) has the molecular formula C22H25Cl3N2O4S2 and a molecular weight of 551.95 g/mol. Its IUPAC name is 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID23401698
Molecular FormulaC22H25Cl3N2O4S2
Molecular Weight551.95 g/mol
Exact Mass550.03
IUPAC Name3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
SMILESC[C@H](CCCCN1CCSC1C(=O)O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O4S2/c1-15(4-2-3-11-26-12-13-32-21(26)22(28)29)27(20-14-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,14-15,21H,2-4,11-13H2,1H3,(H,28,29)/t15-,21?/m1/s1
InChIKeyYCPMZSNOIBVMNS-RBFZIWAESA-N
XLogP5.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
CID 23401667
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
CID 23401665
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
CID 54177211
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
CID 23401680
N-[5-(azetidin-1-ylsulfonyl)pentan-2-yl]-4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 22275403
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
CID 87986762
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid (CID 23401698) is 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid is C[C@H](CCCCN1CCSC1C(=O)O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is YCPMZSNOIBVMNS-RBFZIWAESA-N. The full InChI is InChI=1S/C22H25Cl3N2O4S2/c1-15(4-2-3-11-26-12-13-32-21(26)22(28)29)27(20-14-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,14-15,21H,2-4,11-13H2,1H3,(H,28,29)/t15-,21?/m1/s1.
What are the key properties of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid?
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 551.95 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 23401698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).