(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid

C21H19ClF2N4O5S2 — CID 152707992

IUPAC(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H19ClF2N4O5S2/c22-14-3-1-12(2-4-14)15-5-6-28(21(29)30)9-13(15)10-33-18-7-17(24)19(8-16(18)23)35(31,32)27-20-25-11-26-34-20/h1-4,7-8,11,13,15H,5-6,9-10H2,(H,29,30)(H,25,26,27)/t13-,15-/m0/s1
InChIKeyZSZLWLTYVQJWCE-ZFWWWQNUSA-N
MW544.99 g/mol
LogP4.43
Rot. Bonds7

About (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid

(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 152707992) has the molecular formula C21H19ClF2N4O5S2 and a molecular weight of 544.99 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID152707992
Molecular FormulaC21H19ClF2N4O5S2
Molecular Weight544.99 g/mol
Exact Mass544.05
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H19ClF2N4O5S2/c22-14-3-1-12(2-4-14)15-5-6-28(21(29)30)9-13(15)10-33-18-7-17(24)19(8-16(18)23)35(31,32)27-20-25-11-26-34-20/h1-4,7-8,11,13,15H,5-6,9-10H2,(H,29,30)(H,25,26,27)/t13-,15-/m0/s1
InChIKeyZSZLWLTYVQJWCE-ZFWWWQNUSA-N
XLogP4.43
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 152707992) is (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is ZSZLWLTYVQJWCE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H19ClF2N4O5S2/c22-14-3-1-12(2-4-14)15-5-6-28(21(29)30)9-13(15)10-33-18-7-17(24)19(8-16(18)23)35(31,32)27-20-25-11-26-34-20/h1-4,7-8,11,13,15H,5-6,9-10H2,(H,29,30)(H,25,26,27)/t13-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid?
(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 544.99 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 152707992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).