ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate

C22H25N3O5S — CID 55630440

IUPACethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc1C
InChIInChI=1S/C22H25N3O5S/c1-3-30-22(27)19-9-10-20(23-17(19)2)21(26)24-12-14-25(15-13-24)31(28,29)16-11-18-7-5-4-6-8-18/h4-11,16H,3,12-15H2,1-2H3/b16-11+
InChIKeyFWFXFJDAOJWBDQ-LFIBNONCSA-N
MW443.53 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 55630440) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
PubChem CID55630440
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nameethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc1C
InChIInChI=1S/C22H25N3O5S/c1-3-30-22(27)19-9-10-20(23-17(19)2)21(26)24-12-14-25(15-13-24)31(28,29)16-11-18-7-5-4-6-8-18/h4-11,16H,3,12-15H2,1-2H3/b16-11+
InChIKeyFWFXFJDAOJWBDQ-LFIBNONCSA-N
XLogP2.33
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
CID 34240113
ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633073
ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55641603
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
(5-methyl-1-phenylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55755585
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33222733
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(2,6-dimethylquinolin-4-yl)-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methanone
CID 73419376
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate (CID 55630440) is ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is FWFXFJDAOJWBDQ-LFIBNONCSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-30-22(27)19-9-10-20(23-17(19)2)21(26)24-12-14-25(15-13-24)31(28,29)16-11-18-7-5-4-6-8-18/h4-11,16H,3,12-15H2,1-2H3/b16-11+.
What are the key properties of ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 55630440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).