1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine

C18H23N3O3S — CID 120764104

IUPAC1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)c(C)c1
InChIInChI=1S/C18H23N3O3S/c1-3-24-16-6-7-18(14(2)11-16)25(22,23)21-10-9-20-13-17(21)15-5-4-8-19-12-15/h4-8,11-12,17,20H,3,9-10,13H2,1-2H3
InChIKeyPYJRVQCHNCBMPI-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine

1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine (PubChem CID 120764104) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
PubChem CID120764104
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)c(C)c1
InChIInChI=1S/C18H23N3O3S/c1-3-24-16-6-7-18(14(2)11-16)25(22,23)21-10-9-20-13-17(21)15-5-4-8-19-12-15/h4-8,11-12,17,20H,3,9-10,13H2,1-2H3
InChIKeyPYJRVQCHNCBMPI-UHFFFAOYSA-N
XLogP2.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763928
8-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylquinoline
CID 120764072
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-2-pyridin-3-ylpiperazine
CID 120763531
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763942
1-(2-bromo-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764349
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120876714
1-(5-ethylthiophen-2-yl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763986

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine (CID 120764104) is 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine is CCOc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)c(C)c1.
What is the InChIKey of 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The InChIKey is PYJRVQCHNCBMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-24-16-6-7-18(14(2)11-16)25(22,23)21-10-9-20-13-17(21)15-5-4-8-19-12-15/h4-8,11-12,17,20H,3,9-10,13H2,1-2H3.
What are the key properties of 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine?
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine has a molecular weight of 361.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).