N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide

C14H22ClN3O2S — CID 95202887

IUPACN-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-21(19,20)17-7-6-12-3-2-8-18(10-12)11-13-4-5-14(15)16-9-13/h4-5,9,12,17H,2-3,6-8,10-11H2,1H3/t12-/m0/s1
InChIKeyBUCVAXDQMZVGDM-LBPRGKRZSA-N
MW331.87 g/mol
LogP1.89
Rot. Bonds6

About N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide

N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide (PubChem CID 95202887) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide
PubChem CID95202887
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC NameN-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-21(19,20)17-7-6-12-3-2-8-18(10-12)11-13-4-5-14(15)16-9-13/h4-5,9,12,17H,2-3,6-8,10-11H2,1H3/t12-/m0/s1
InChIKeyBUCVAXDQMZVGDM-LBPRGKRZSA-N
XLogP1.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide (CID 95202887) is N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide?
The InChIKey is BUCVAXDQMZVGDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-21(19,20)17-7-6-12-3-2-8-18(10-12)11-13-4-5-14(15)16-9-13/h4-5,9,12,17H,2-3,6-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide?
N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 95202887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).