N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide

C21H28N4O5S — CID 91954874

IUPACN-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide
SMILESCOCCS(=O)(=O)N1CCN(CCNC(=O)c2ccc(=O)n(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O5S/c1-30-15-16-31(28,29)24-13-11-23(12-14-24)10-9-22-21(27)18-7-8-20(26)25(17-18)19-5-3-2-4-6-19/h2-8,17H,9-16H2,1H3,(H,22,27)
InChIKeyKKEHQAXSRRPKOQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.16
Rot. Bonds9

About N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide

N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 91954874) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide
PubChem CID91954874
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide
SMILESCOCCS(=O)(=O)N1CCN(CCNC(=O)c2ccc(=O)n(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O5S/c1-30-15-16-31(28,29)24-13-11-23(12-14-24)10-9-22-21(27)18-7-8-20(26)25(17-18)19-5-3-2-4-6-19/h2-8,17H,9-16H2,1H3,(H,22,27)
InChIKeyKKEHQAXSRRPKOQ-UHFFFAOYSA-N
XLogP0.16
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-6-oxo-1-phenylpyridine-3-carboxamide
CID 91954882
1-phenyl-5-(4-propylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 91954866
4-methyl-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16881195
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenylbenzamide
CID 110345279
3,4-difluoro-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16881239
2-(1,5-dimethyl-6-oxopyrimidin-4-yl)-N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]acetamide
CID 91951837
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
ethane;N-methyl-6-oxo-1-phenylpyridine-3-carboxamide
CID 142575628
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3,4-diethoxybenzamide
CID 16881049
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide (CID 91954874) is N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide is COCCS(=O)(=O)N1CCN(CCNC(=O)c2ccc(=O)n(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is KKEHQAXSRRPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-30-15-16-31(28,29)24-13-11-23(12-14-24)10-9-22-21(27)18-7-8-20(26)25(17-18)19-5-3-2-4-6-19/h2-8,17H,9-16H2,1H3,(H,22,27).
What are the key properties of N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide?
N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethyl]-6-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 91954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).