N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide

C13H19BrClN3O2S — CID 171690975

IUPACN-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(CC1CCN(c2ncc(Br)cc2Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C13H19BrClN3O2S/c1-17(21(2,19)20)9-10-3-5-18(6-4-10)13-12(15)7-11(14)8-16-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeyVIQQRAVLPYJCCA-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.61
Rot. Bonds4

About N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide

N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 171690975) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
PubChem CID171690975
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC NameN-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(CC1CCN(c2ncc(Br)cc2Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C13H19BrClN3O2S/c1-17(21(2,19)20)9-10-3-5-18(6-4-10)13-12(15)7-11(14)8-16-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeyVIQQRAVLPYJCCA-UHFFFAOYSA-N
XLogP2.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide (CID 171690975) is N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide is CN(CC1CCN(c2ncc(Br)cc2Cl)CC1)S(C)(=O)=O.
What is the InChIKey of N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is VIQQRAVLPYJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O2S/c1-17(21(2,19)20)9-10-3-5-18(6-4-10)13-12(15)7-11(14)8-16-13/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide?
N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 396.74 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171690975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).