methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate

C22H25Cl3N2O4S2 — CID 23401667

IUPACmethyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1CCC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O4S2/c1-15(4-3-11-26-12-13-32-21(26)22(28)31-2)27(20-14-17(24)7-10-19(20)25)33(29,30)18-8-5-16(23)6-9-18/h5-10,14-15,21H,3-4,11-13H2,1-2H3/t15-,21?/m1/s1
InChIKeyJIKOEJGTAJTEOE-RBFZIWAESA-N
MW551.95 g/mol
LogP5.56
Rot. Bonds9

About methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate

methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 23401667) has the molecular formula C22H25Cl3N2O4S2 and a molecular weight of 551.95 g/mol. Its IUPAC name is methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
PubChem CID23401667
Molecular FormulaC22H25Cl3N2O4S2
Molecular Weight551.95 g/mol
Exact Mass550.03
IUPAC Namemethyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1CCC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O4S2/c1-15(4-3-11-26-12-13-32-21(26)22(28)31-2)27(20-14-17(24)7-10-19(20)25)33(29,30)18-8-5-16(23)6-9-18/h5-10,14-15,21H,3-4,11-13H2,1-2H3/t15-,21?/m1/s1
InChIKeyJIKOEJGTAJTEOE-RBFZIWAESA-N
XLogP5.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate with MolForge

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Related Compounds

3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
CID 23401698
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-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
CID 23401680
4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
CID 54177211
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
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
CID 87986762
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate?
The IUPAC name of methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate (CID 23401667) is methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate is COC(=O)C1SCCN1CCC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate?
The InChIKey is JIKOEJGTAJTEOE-RBFZIWAESA-N. The full InChI is InChI=1S/C22H25Cl3N2O4S2/c1-15(4-3-11-26-12-13-32-21(26)22(28)31-2)27(20-14-17(24)7-10-19(20)25)33(29,30)18-8-5-16(23)6-9-18/h5-10,14-15,21H,3-4,11-13H2,1-2H3/t15-,21?/m1/s1.
What are the key properties of methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate?
methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 551.95 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 23401667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).