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

C22H25Cl3N2O4S2 — CID 23401665

IUPAC3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCSC1C(=O)O
InChIInChI=1S/C22H25Cl3N2O4S2/c1-14(26-11-12-32-21(26)22(28)29)3-4-15(2)27(20-13-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,28,29)/t14?,15-,21?/m1/s1
InChIKeyWKQHHWSPNJKRMT-FAGJFJLWSA-N
MW551.95 g/mol
LogP5.86
Rot. Bonds9

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

3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 23401665) 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)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID23401665
Molecular FormulaC22H25Cl3N2O4S2
Molecular Weight551.95 g/mol
Exact Mass550.03
IUPAC Name3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCSC1C(=O)O
InChIInChI=1S/C22H25Cl3N2O4S2/c1-14(26-11-12-32-21(26)22(28)29)3-4-15(2)27(20-13-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,28,29)/t14?,15-,21?/m1/s1
InChIKeyWKQHHWSPNJKRMT-FAGJFJLWSA-N
XLogP5.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid (CID 23401665) is 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid is CC(CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCSC1C(=O)O.
What is the InChIKey of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is WKQHHWSPNJKRMT-FAGJFJLWSA-N. The full InChI is InChI=1S/C22H25Cl3N2O4S2/c1-14(26-11-12-32-21(26)22(28)29)3-4-15(2)27(20-13-17(24)7-10-19(20)25)33(30,31)18-8-5-16(23)6-9-18/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,28,29)/t14?,15-,21?/m1/s1.
What are the key properties of 3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid?
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 551.95 g/mol, XLogP of 5.86, 9 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)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 23401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).