N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride

C21H32Cl2N4O3S — CID 45264895

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride
SMILESCC1CCN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O3S.2ClH/c1-17-9-13-25(14-10-17)29(27,28)24-20-6-4-18(5-7-20)8-12-23-16-21(26)19-3-2-11-22-15-19;;/h2-7,11,15,17,21,23-24,26H,8-10,12-14,16H2,1H3;2*1H/t21-;;/m0../s1
InChIKeyDTVLHIOPADYVEK-FGJQBABTSA-N
MW491.49 g/mol
LogP3.18
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride (PubChem CID 45264895) has the molecular formula C21H32Cl2N4O3S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride
PubChem CID45264895
Molecular FormulaC21H32Cl2N4O3S
Molecular Weight491.49 g/mol
Exact Mass490.16
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride
SMILESCC1CCN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O3S.2ClH/c1-17-9-13-25(14-10-17)29(27,28)24-20-6-4-18(5-7-20)8-12-23-16-21(26)19-3-2-11-22-15-19;;/h2-7,11,15,17,21,23-24,26H,8-10,12-14,16H2,1H3;2*1H/t21-;;/m0../s1
InChIKeyDTVLHIOPADYVEK-FGJQBABTSA-N
XLogP3.18
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride 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-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride (CID 45264895) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride is CC1CCN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride?
The InChIKey is DTVLHIOPADYVEK-FGJQBABTSA-N. The full InChI is InChI=1S/C21H30N4O3S.2ClH/c1-17-9-13-25(14-10-17)29(27,28)24-20-6-4-18(5-7-20)8-12-23-16-21(26)19-3-2-11-22-15-19;;/h2-7,11,15,17,21,23-24,26H,8-10,12-14,16H2,1H3;2*1H/t21-;;/m0../s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride has a molecular weight of 491.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-methylpiperidine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45264895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).