2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide

C22H23Cl2N5O3S — CID 46912220

IUPAC2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1
InChIInChI=1S/C22H23Cl2N5O3S/c1-28-13-20(26-14-28)33(31,32)29-10-7-15(8-11-29)21(19-4-2-3-9-25-19)27-22(30)17-6-5-16(23)12-18(17)24/h2-6,9,12-15,21H,7-8,10-11H2,1H3,(H,27,30)
InChIKeyIWLSHFCFBZLGQQ-UHFFFAOYSA-N
MW508.43 g/mol
LogP3.69
Rot. Bonds6

About 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide

2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide (PubChem CID 46912220) has the molecular formula C22H23Cl2N5O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
PubChem CID46912220
Molecular FormulaC22H23Cl2N5O3S
Molecular Weight508.43 g/mol
Exact Mass507.09
IUPAC Name2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1
InChIInChI=1S/C22H23Cl2N5O3S/c1-28-13-20(26-14-28)33(31,32)29-10-7-15(8-11-29)21(19-4-2-3-9-25-19)27-22(30)17-6-5-16(23)12-18(17)24/h2-6,9,12-15,21H,7-8,10-11H2,1H3,(H,27,30)
InChIKeyIWLSHFCFBZLGQQ-UHFFFAOYSA-N
XLogP3.69
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide (CID 46912220) is 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide is Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1.
What is the InChIKey of 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The InChIKey is IWLSHFCFBZLGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-28-13-20(26-14-28)33(31,32)29-10-7-15(8-11-29)21(19-4-2-3-9-25-19)27-22(30)17-6-5-16(23)12-18(17)24/h2-6,9,12-15,21H,7-8,10-11H2,1H3,(H,27,30).
What are the key properties of 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide has a molecular weight of 508.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide is sourced from PubChem (CID 46912220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).