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

C29H33ClN4O4S — CID 67322743

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H33ClN4O4S/c1-29(2,22-9-5-4-6-10-22)33-26(35)16-20-12-14-34(15-13-20)27-25(18-24(19-31-27)39(3,37)38)32-28(36)21-8-7-11-23(30)17-21/h4-11,17-20H,12-16H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyFARIMVGIBNCJRX-UHFFFAOYSA-N
MW569.13 g/mol
LogP5.05
Rot. Bonds8

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

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67322743) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID67322743
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H33ClN4O4S/c1-29(2,22-9-5-4-6-10-22)33-26(35)16-20-12-14-34(15-13-20)27-25(18-24(19-31-27)39(3,37)38)32-28(36)21-8-7-11-23(30)17-21/h4-11,17-20H,12-16H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyFARIMVGIBNCJRX-UHFFFAOYSA-N
XLogP5.05
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.13
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67322743) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CC(C)(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is FARIMVGIBNCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-29(2,22-9-5-4-6-10-22)33-26(35)16-20-12-14-34(15-13-20)27-25(18-24(19-31-27)39(3,37)38)32-28(36)21-8-7-11-23(30)17-21/h4-11,17-20H,12-16H2,1-3H3,(H,32,36)(H,33,35).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 569.13 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67322743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).