4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid

C23H22ClN5O5S — CID 166706661

IUPAC4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3=O)n2)ccc1Cl
InChIInChI=1S/C23H22ClN5O5S/c1-14-5-3-6-15(2)21(14)22-16(24)9-10-17(25-22)27-35(33,34)19-8-4-7-18(26-19)29-12-11-28(23(31)32)13-20(29)30/h3-10H,11-13H2,1-2H3,(H,25,27)(H,31,32)
InChIKeyVJWUHIORPHPXRK-UHFFFAOYSA-N
MW515.98 g/mol
LogP3.54
Rot. Bonds5

About 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid

4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 166706661) has the molecular formula C23H22ClN5O5S and a molecular weight of 515.98 g/mol. Its IUPAC name is 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid
PubChem CID166706661
Molecular FormulaC23H22ClN5O5S
Molecular Weight515.98 g/mol
Exact Mass515.10
IUPAC Name4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3=O)n2)ccc1Cl
InChIInChI=1S/C23H22ClN5O5S/c1-14-5-3-6-15(2)21(14)22-16(24)9-10-17(25-22)27-35(33,34)19-8-4-7-18(26-19)29-12-11-28(23(31)32)13-20(29)30/h3-10H,11-13H2,1-2H3,(H,25,27)(H,31,32)
InChIKeyVJWUHIORPHPXRK-UHFFFAOYSA-N
XLogP3.54
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid (CID 166706661) is 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3=O)n2)ccc1Cl.
What is the InChIKey of 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is VJWUHIORPHPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5S/c1-14-5-3-6-15(2)21(14)22-16(24)9-10-17(25-22)27-35(33,34)19-8-4-7-18(26-19)29-12-11-28(23(31)32)13-20(29)30/h3-10H,11-13H2,1-2H3,(H,25,27)(H,31,32).
What are the key properties of 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 515.98 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 166706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).