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

C24H38Cl2N4O3S — CID 45261520

IUPAC(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
InChIInChI=1S/C24H36N4O3S.2ClH/c1-18-12-19(2)17-28(16-18)32(30,31)27-22-9-7-20(8-10-22)13-24(3,4)26-15-23(29)21-6-5-11-25-14-21;;/h5-11,14,18-19,23,26-27,29H,12-13,15-17H2,1-4H3;2*1H/t18-,19+,23-;;/m0../s1
InChIKeyMZKPNBFSRTWLAL-CIFPMGHDSA-N
MW533.57 g/mol
LogP4.20
Rot. Bonds9

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

(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride (PubChem CID 45261520) has the molecular formula C24H38Cl2N4O3S and a molecular weight of 533.57 g/mol. Its IUPAC name is (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
PubChem CID45261520
Molecular FormulaC24H38Cl2N4O3S
Molecular Weight533.57 g/mol
Exact Mass532.20
IUPAC Name(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
InChIInChI=1S/C24H36N4O3S.2ClH/c1-18-12-19(2)17-28(16-18)32(30,31)27-22-9-7-20(8-10-22)13-24(3,4)26-15-23(29)21-6-5-11-25-14-21;;/h5-11,14,18-19,23,26-27,29H,12-13,15-17H2,1-4H3;2*1H/t18-,19+,23-;;/m0../s1
InChIKeyMZKPNBFSRTWLAL-CIFPMGHDSA-N
XLogP4.20
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?
The IUPAC name of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride (CID 45261520) is (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]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]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?
The canonical SMILES for (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride is C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[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]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?
The InChIKey is MZKPNBFSRTWLAL-CIFPMGHDSA-N. The full InChI is InChI=1S/C24H36N4O3S.2ClH/c1-18-12-19(2)17-28(16-18)32(30,31)27-22-9-7-20(8-10-22)13-24(3,4)26-15-23(29)21-6-5-11-25-14-21;;/h5-11,14,18-19,23,26-27,29H,12-13,15-17H2,1-4H3;2*1H/t18-,19+,23-;;/m0../s1.
What are the key properties of (3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride?
(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride has a molecular weight of 533.57 g/mol, XLogP of 4.20, 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]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).