3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C25H28ClN5O3S — CID 53307639

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CCNc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClN5O3S/c1-35(33,34)22-15-23(30-25(32)19-4-2-5-20(26)14-19)24(29-17-22)31-12-8-18(9-13-31)7-11-28-21-6-3-10-27-16-21/h2-6,10,14-18,28H,7-9,11-13H2,1H3,(H,30,32)
InChIKeyQZAYSPHHWLIZTG-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.50
Rot. Bonds8

About 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 53307639) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID53307639
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CCNc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClN5O3S/c1-35(33,34)22-15-23(30-25(32)19-4-2-5-20(26)14-19)24(29-17-22)31-12-8-18(9-13-31)7-11-28-21-6-3-10-27-16-21/h2-6,10,14-18,28H,7-9,11-13H2,1H3,(H,30,32)
InChIKeyQZAYSPHHWLIZTG-UHFFFAOYSA-N
XLogP4.50
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 53307639) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CCNc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is QZAYSPHHWLIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-35(33,34)22-15-23(30-25(32)19-4-2-5-20(26)14-19)24(29-17-22)31-12-8-18(9-13-31)7-11-28-21-6-3-10-27-16-21/h2-6,10,14-18,28H,7-9,11-13H2,1H3,(H,30,32).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 514.05 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-(pyridin-3-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 53307639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).