N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide

C14H21ClFN3O2S — CID 96546219

IUPACN-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCCN(c2ncc(Cl)cc2F)C1
InChIInChI=1S/C14H21ClFN3O2S/c1-10(2)22(20,21)18-7-11-4-3-5-19(9-11)14-13(16)6-12(15)8-17-14/h6,8,10-11,18H,3-5,7,9H2,1-2H3/t11-/m1/s1
InChIKeyOBIDXMMHELZACM-LLVKDONJSA-N
MW349.86 g/mol
LogP2.42
Rot. Bonds5

About N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide

N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 96546219) has the molecular formula C14H21ClFN3O2S and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide
PubChem CID96546219
Molecular FormulaC14H21ClFN3O2S
Molecular Weight349.86 g/mol
Exact Mass349.10
IUPAC NameN-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCCN(c2ncc(Cl)cc2F)C1
InChIInChI=1S/C14H21ClFN3O2S/c1-10(2)22(20,21)18-7-11-4-3-5-19(9-11)14-13(16)6-12(15)8-17-14/h6,8,10-11,18H,3-5,7,9H2,1-2H3/t11-/m1/s1
InChIKeyOBIDXMMHELZACM-LLVKDONJSA-N
XLogP2.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 96546218
N-[[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 79734168
N-[[1-(3,5-difluoro-2-pyridinyl)piperidin-3-yl]methyl]propan-2-amine
CID 112676134
N-[[1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 84587550
N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 52539420
N-[[1-(3,5-difluoro-2-pyridinyl)piperidin-3-yl]methyl]cyclopropanamine
CID 112676486
5-chloro-3-fluoro-2-(4-propan-2-ylpiperidin-1-yl)pyridine
CID 58431434
N-(2-aminoethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-3-carboxamide
CID 79727350
N-[[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
CID 171691551
N-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]-N-methylcyclobutanecarboxamide
CID 166605987
5-chloro-3-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
CID 79727902
4-(5-chloro-3-fluoro-2-pyridinyl)-2-ethyl-1-methylpiperazine
CID 79727492

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide (CID 96546219) is N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@H]1CCCN(c2ncc(Cl)cc2F)C1.
What is the InChIKey of N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is OBIDXMMHELZACM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21ClFN3O2S/c1-10(2)22(20,21)18-7-11-4-3-5-19(9-11)14-13(16)6-12(15)8-17-14/h6,8,10-11,18H,3-5,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 349.86 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 96546219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).