1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

C27H31ClN4O4S — CID 134306441

IUPAC1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4c(C)cccc4C)n3)n2)C1
InChIInChI=1S/C27H31ClN4O4S/c1-4-14-27(26(33)34)15-7-16-32(17-27)22-10-6-11-23(30-22)37(35,36)31-21-13-12-20(28)25(29-21)24-18(2)8-5-9-19(24)3/h5-6,8-13H,4,7,14-17H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyIJICYBAXQSHUPE-UHFFFAOYSA-N
MW543.09 g/mol
LogP5.69
Rot. Bonds8

About 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 134306441) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID134306441
Molecular FormulaC27H31ClN4O4S
Molecular Weight543.09 g/mol
Exact Mass542.18
IUPAC Name1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4c(C)cccc4C)n3)n2)C1
InChIInChI=1S/C27H31ClN4O4S/c1-4-14-27(26(33)34)15-7-16-32(17-27)22-10-6-11-23(30-22)37(35,36)31-21-13-12-20(28)25(29-21)24-18(2)8-5-9-19(24)3/h5-6,8-13H,4,7,14-17H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyIJICYBAXQSHUPE-UHFFFAOYSA-N
XLogP5.69
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

CID 153618109
CID 153618109
CID 153618275
CID 153618275
CID 154674707
CID 154674707
CID 155046905
CID 155046905
CID 134306350
CID 134306350
CID 134306367
CID 134306367
CID 134306395
CID 134306395
CID 134306403
CID 134306403
CID 134306413
CID 134306413
CID 134306439
CID 134306439
CID 134306444
CID 134306444
CID 134306451
CID 134306451

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (CID 134306441) is 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(Cl)c(-c4c(C)cccc4C)n3)n2)C1.
What is the InChIKey of 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is IJICYBAXQSHUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-4-14-27(26(33)34)15-7-16-32(17-27)22-10-6-11-23(30-22)37(35,36)31-21-13-12-20(28)25(29-21)24-18(2)8-5-9-19(24)3/h5-6,8-13H,4,7,14-17H2,1-3H3,(H,29,31)(H,33,34).
What are the key properties of 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 543.09 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).