N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide

C14H22ClF2N5O2S — CID 178017347

IUPACN-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide
SMILESCN(CCCCl)S(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C14H22ClF2N5O2S/c1-21(6-2-5-15)25(23)22-7-3-11(4-8-22)20-14-18-9-12(10-19-14)24-13(16)17/h9-11,13H,2-8H2,1H3,(H,18,19,20)
InChIKeyDWRJLKDLEKKZTK-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.09
Rot. Bonds9

About N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide

N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide (PubChem CID 178017347) has the molecular formula C14H22ClF2N5O2S and a molecular weight of 397.88 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide
PubChem CID178017347
Molecular FormulaC14H22ClF2N5O2S
Molecular Weight397.88 g/mol
Exact Mass397.12
IUPAC NameN-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide
SMILESCN(CCCCl)S(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C14H22ClF2N5O2S/c1-21(6-2-5-15)25(23)22-7-3-11(4-8-22)20-14-18-9-12(10-19-14)24-13(16)17/h9-11,13H,2-8H2,1H3,(H,18,19,20)
InChIKeyDWRJLKDLEKKZTK-UHFFFAOYSA-N
XLogP2.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide?
The IUPAC name of N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide (CID 178017347) is N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide.
What is the SMILES notation for N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide?
The canonical SMILES for N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide is CN(CCCCl)S(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide?
The InChIKey is DWRJLKDLEKKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClF2N5O2S/c1-21(6-2-5-15)25(23)22-7-3-11(4-8-22)20-14-18-9-12(10-19-14)24-13(16)17/h9-11,13H,2-8H2,1H3,(H,18,19,20).
What are the key properties of N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide?
N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide has a molecular weight of 397.88 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfinamide is sourced from PubChem (CID 178017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).