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

C20H30Cl2N4O3S — CID 45261498

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCCCC1
InChIInChI=1S/C20H28N4O3S.2ClH/c25-20(18-5-4-11-21-15-18)16-22-12-10-17-6-8-19(9-7-17)23-28(26,27)24-13-2-1-3-14-24;;/h4-9,11,15,20,22-23,25H,1-3,10,12-14,16H2;2*1H/t20-;;/m0../s1
InChIKeyABWNSJWYYQDFEI-FJSYBICCSA-N
MW477.46 g/mol
LogP2.93
Rot. Bonds9

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride (PubChem CID 45261498) has the molecular formula C20H30Cl2N4O3S and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride
PubChem CID45261498
Molecular FormulaC20H30Cl2N4O3S
Molecular Weight477.46 g/mol
Exact Mass476.14
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCCCC1
InChIInChI=1S/C20H28N4O3S.2ClH/c25-20(18-5-4-11-21-15-18)16-22-12-10-17-6-8-19(9-7-17)23-28(26,27)24-13-2-1-3-14-24;;/h4-9,11,15,20,22-23,25H,1-3,10,12-14,16H2;2*1H/t20-;;/m0../s1
InChIKeyABWNSJWYYQDFEI-FJSYBICCSA-N
XLogP2.93
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride (CID 45261498) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCCCC1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride?
The InChIKey is ABWNSJWYYQDFEI-FJSYBICCSA-N. The full InChI is InChI=1S/C20H28N4O3S.2ClH/c25-20(18-5-4-11-21-15-18)16-22-12-10-17-6-8-19(9-7-17)23-28(26,27)24-13-2-1-3-14-24;;/h4-9,11,15,20,22-23,25H,1-3,10,12-14,16H2;2*1H/t20-;;/m0../s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride has a molecular weight of 477.46 g/mol, XLogP of 2.93, 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]piperidine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).