1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid

C24H25Cl2FN4O5S2 — CID 142731516

IUPAC1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C24H25Cl2FN4O5S2/c1-14-9-16(23(32)33)6-8-31(14)7-2-3-15-10-17(25)4-5-20(15)36-21-12-19(27)22(11-18(21)26)38(34,35)30-24-28-13-29-37-24/h4-5,10-14,16H,2-3,6-9H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyDUKQIBMRDVNBKW-UHFFFAOYSA-N
MW603.53 g/mol
LogP5.69
Rot. Bonds10

About 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid

1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 142731516) has the molecular formula C24H25Cl2FN4O5S2 and a molecular weight of 603.53 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID142731516
Molecular FormulaC24H25Cl2FN4O5S2
Molecular Weight603.53 g/mol
Exact Mass602.06
IUPAC Name1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C24H25Cl2FN4O5S2/c1-14-9-16(23(32)33)6-8-31(14)7-2-3-15-10-17(25)4-5-20(15)36-21-12-19(27)22(11-18(21)26)38(34,35)30-24-28-13-29-37-24/h4-5,10-14,16H,2-3,6-9H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyDUKQIBMRDVNBKW-UHFFFAOYSA-N
XLogP5.69
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid (CID 142731516) is 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is DUKQIBMRDVNBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O5S2/c1-14-9-16(23(32)33)6-8-31(14)7-2-3-15-10-17(25)4-5-20(15)36-21-12-19(27)22(11-18(21)26)38(34,35)30-24-28-13-29-37-24/h4-5,10-14,16H,2-3,6-9H2,1H3,(H,32,33)(H,28,29,30).
What are the key properties of 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid?
1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 603.53 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 142731516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).