2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C25H28ClN5O5S — CID 46084570

IUPAC2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cccc(Cl)n3)CC2)cc1OC
InChIInChI=1S/C25H28ClN5O5S/c1-35-20-9-8-18(17-21(20)36-2)10-12-28-25(32)19-5-4-11-27-24(19)30-13-15-31(16-14-30)37(33,34)23-7-3-6-22(26)29-23/h3-9,11,17H,10,12-16H2,1-2H3,(H,28,32)
InChIKeyHMSHYTXJRMTKQB-UHFFFAOYSA-N
MW546.05 g/mol
LogP2.63
Rot. Bonds9

About 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46084570) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID46084570
Molecular FormulaC25H28ClN5O5S
Molecular Weight546.05 g/mol
Exact Mass545.15
IUPAC Name2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cccc(Cl)n3)CC2)cc1OC
InChIInChI=1S/C25H28ClN5O5S/c1-35-20-9-8-18(17-21(20)36-2)10-12-28-25(32)19-5-4-11-27-24(19)30-13-15-31(16-14-30)37(33,34)23-7-3-6-22(26)29-23/h3-9,11,17H,10,12-16H2,1-2H3,(H,28,32)
InChIKeyHMSHYTXJRMTKQB-UHFFFAOYSA-N
XLogP2.63
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084256
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylpentanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 46084367
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 46084255
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084251
2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084305
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3-methylphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60611627
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505293
N-[2-(2-methoxyphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55757606
N-[2-(3-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 26996536
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 46084570) is 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3cccc(Cl)n3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is HMSHYTXJRMTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-35-20-9-8-18(17-21(20)36-2)10-12-28-25(32)19-5-4-11-27-24(19)30-13-15-31(16-14-30)37(33,34)23-7-3-6-22(26)29-23/h3-9,11,17H,10,12-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).