1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one

C18H22ClN3O4S — CID 67193898

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
SMILESCCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2O)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3
InChIKeyKHHFWLRMHVHBNS-UHFFFAOYSA-N
MW411.91 g/mol
LogP1.58
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one

1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one (PubChem CID 67193898) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
PubChem CID67193898
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
SMILESCCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2O)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3
InChIKeyKHHFWLRMHVHBNS-UHFFFAOYSA-N
XLogP1.58
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one (CID 67193898) is 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one is CCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one?
The InChIKey is KHHFWLRMHVHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one?
1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one has a molecular weight of 411.91 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one is sourced from PubChem (CID 67193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).