3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one

C13H20ClN3O3S — CID 64606742

IUPAC3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one
SMILESCN(C)CC1CCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3O3S/c1-16(2)9-10-3-5-17(6-4-10)21(19,20)11-7-12(14)13(18)15-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyHAVRJXCRZKSNBQ-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.99
Rot. Bonds4

About 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one

3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one (PubChem CID 64606742) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one
PubChem CID64606742
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one
SMILESCN(C)CC1CCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3O3S/c1-16(2)9-10-3-5-17(6-4-10)21(19,20)11-7-12(14)13(18)15-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyHAVRJXCRZKSNBQ-UHFFFAOYSA-N
XLogP0.99
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one (CID 64606742) is 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one is CN(C)CC1CCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one?
The InChIKey is HAVRJXCRZKSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-16(2)9-10-3-5-17(6-4-10)21(19,20)11-7-12(14)13(18)15-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one?
3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one has a molecular weight of 333.84 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 64606742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).