3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C27H26ClN5O4S — CID 67344109

IUPAC3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)Nc3ccc(C#N)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H26ClN5O4S/c1-38(36,37)23-15-24(32-27(35)20-3-2-4-21(28)14-20)26(30-17-23)33-11-9-18(10-12-33)13-25(34)31-22-7-5-19(16-29)6-8-22/h2-8,14-15,17-18H,9-13H2,1H3,(H,31,34)(H,32,35)
InChIKeyYZQWVBRKHIHOKR-UHFFFAOYSA-N
MW552.06 g/mol
LogP4.51
Rot. Bonds7

About 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67344109) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67344109
Molecular FormulaC27H26ClN5O4S
Molecular Weight552.06 g/mol
Exact Mass551.14
IUPAC Name3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)Nc3ccc(C#N)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H26ClN5O4S/c1-38(36,37)23-15-24(32-27(35)20-3-2-4-21(28)14-20)26(30-17-23)33-11-9-18(10-12-33)13-25(34)31-22-7-5-19(16-29)6-8-22/h2-8,14-15,17-18H,9-13H2,1H3,(H,31,34)(H,32,35)
InChIKeyYZQWVBRKHIHOKR-UHFFFAOYSA-N
XLogP4.51
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67344109) is 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)Nc3ccc(C#N)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is YZQWVBRKHIHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-38(36,37)23-15-24(32-27(35)20-3-2-4-21(28)14-20)26(30-17-23)33-11-9-18(10-12-33)13-25(34)31-22-7-5-19(16-29)6-8-22/h2-8,14-15,17-18H,9-13H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 552.06 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67344109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).