N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

C27H34ClN5O4S — CID 67341453

IUPACN-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H34ClN5O4S/c1-38(36,37)22-15-23(31-27(35)20-3-2-4-21(28)14-20)26(29-16-22)33-11-5-18(6-12-33)13-25(34)30-24-17-32-9-7-19(24)8-10-32/h2-4,14-16,18-19,24H,5-13,17H2,1H3,(H,30,34)(H,31,35)
InChIKeyCYAGUSRXAYUPQA-UHFFFAOYSA-N
MW560.12 g/mol
LogP3.21
Rot. Bonds7

About N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (PubChem CID 67341453) has the molecular formula C27H34ClN5O4S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
PubChem CID67341453
Molecular FormulaC27H34ClN5O4S
Molecular Weight560.12 g/mol
Exact Mass559.20
IUPAC NameN-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H34ClN5O4S/c1-38(36,37)22-15-23(31-27(35)20-3-2-4-21(28)14-20)26(29-16-22)33-11-5-18(6-12-33)13-25(34)30-24-17-32-9-7-19(24)8-10-32/h2-4,14-16,18-19,24H,5-13,17H2,1H3,(H,30,34)(H,31,35)
InChIKeyCYAGUSRXAYUPQA-UHFFFAOYSA-N
XLogP3.21
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (CID 67341453) is N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The InChIKey is CYAGUSRXAYUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4S/c1-38(36,37)22-15-23(31-27(35)20-3-2-4-21(28)14-20)26(29-16-22)33-11-5-18(6-12-33)13-25(34)30-24-17-32-9-7-19(24)8-10-32/h2-4,14-16,18-19,24H,5-13,17H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide has a molecular weight of 560.12 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is sourced from PubChem (CID 67341453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).