(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride

About (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride

(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride (PubChem CID 45261507) has the molecular formula C22H34Cl2N4O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name	(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
PubChem CID	45261507
Molecular Formula	C22H34Cl2N4O3S
Molecular Weight	505.51 g/mol
Exact Mass	504.17
IUPAC Name	(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
SMILES	C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
InChI	InChI=1S/C22H32N4O3S.2ClH/c1-17-12-18(2)16-26(15-17)30(28,29)25-21-7-5-19(6-8-21)9-11-24-14-22(27)20-4-3-10-23-13-20;;/h3-8,10,13,17-18,22,24-25,27H,9,11-12,14-16H2,1-2H3;2*1H/t17-,18+,22-;;/m0../s1
InChIKey	SCMSFWYBUJPJHM-XZFLXHOMSA-N
XLogP	3.43
TPSA	94.56 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?

The IUPAC name of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride (CID 45261507) is (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride.

What is the SMILES notation for (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?

The canonical SMILES for (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride is C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl.

What is the InChIKey of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?

The InChIKey is SCMSFWYBUJPJHM-XZFLXHOMSA-N. The full InChI is InChI=1S/C22H32N4O3S.2ClH/c1-17-12-18(2)16-26(15-17)30(28,29)25-21-7-5-19(6-8-21)9-11-24-14-22(27)20-4-3-10-23-13-20;;/h3-8,10,13,17-18,22,24-25,27H,9,11-12,14-16H2,1-2H3;2*1H/t17-,18+,22-;;/m0../s1.

What are the key properties of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?

(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride has a molecular weight of 505.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).