methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride

C19H24ClN3O4S — CID 120765525

IUPACmethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2ccc(C(=O)OC)nc2)cc1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-3-14-4-6-15(7-5-14)18-13-20-10-11-22(18)27(24,25)16-8-9-17(21-12-16)19(23)26-2;/h4-9,12,18,20H,3,10-11,13H2,1-2H3;1H
InChIKeyXSLLLLVISGFZBO-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.19
Rot. Bonds5

About methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride

methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride (PubChem CID 120765525) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
PubChem CID120765525
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Namemethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2ccc(C(=O)OC)nc2)cc1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-3-14-4-6-15(7-5-14)18-13-20-10-11-22(18)27(24,25)16-8-9-17(21-12-16)19(23)26-2;/h4-9,12,18,20H,3,10-11,13H2,1-2H3;1H
InChIKeyXSLLLLVISGFZBO-UHFFFAOYSA-N
XLogP2.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120765473
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate;hydrochloride
CID 120765362
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584
1-cyclopropylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765370
2-(4-ethylphenyl)-1-[2-(methoxymethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120765523
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
ethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 120765458
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-N-methylpyridine-2-carboxamide;hydrochloride
CID 120741592
1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765493
methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120764245
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120777003

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride (CID 120765525) is methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride is CCc1ccc(C2CNCCN2S(=O)(=O)c2ccc(C(=O)OC)nc2)cc1.Cl.
What is the InChIKey of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride?
The InChIKey is XSLLLLVISGFZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S.ClH/c1-3-14-4-6-15(7-5-14)18-13-20-10-11-22(18)27(24,25)16-8-9-17(21-12-16)19(23)26-2;/h4-9,12,18,20H,3,10-11,13H2,1-2H3;1H.
What are the key properties of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride?
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 120765525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).