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

C27H30ClN5O4S — CID 67341160

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCC(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1cccnc1
InChIInChI=1S/C27H30ClN5O4S/c1-18(21-6-4-10-29-16-21)31-25(34)13-19-8-11-33(12-9-19)26-24(15-23(17-30-26)38(2,36)37)32-27(35)20-5-3-7-22(28)14-20/h3-7,10,14-19H,8-9,11-13H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyXWWZRPKCLOXSOB-UHFFFAOYSA-N
MW556.09 g/mol
LogP4.27
Rot. Bonds8

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

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67341160) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID67341160
Molecular FormulaC27H30ClN5O4S
Molecular Weight556.09 g/mol
Exact Mass555.17
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCC(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1cccnc1
InChIInChI=1S/C27H30ClN5O4S/c1-18(21-6-4-10-29-16-21)31-25(34)13-19-8-11-33(12-9-19)26-24(15-23(17-30-26)38(2,36)37)32-27(35)20-5-3-7-22(28)14-20/h3-7,10,14-19H,8-9,11-13H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyXWWZRPKCLOXSOB-UHFFFAOYSA-N
XLogP4.27
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 54.27
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-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67341160) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CC(NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1cccnc1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is XWWZRPKCLOXSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-18(21-6-4-10-29-16-21)31-25(34)13-19-8-11-33(12-9-19)26-24(15-23(17-30-26)38(2,36)37)32-27(35)20-5-3-7-22(28)14-20/h3-7,10,14-19H,8-9,11-13H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 556.09 g/mol, XLogP of 4.27, 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-oxo-2-(1-pyridin-3-ylethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67341160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).