N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride

C23H35Cl2N3O3S — CID 67667325

IUPACN-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
SMILESCOc1ccc(N(C(C)C)S(C)(=O)=O)cc1CNN1CCCCC1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3S.2ClH/c1-18(2)26(30(4,27)28)21-13-14-23(29-3)20(16-21)17-24-25-15-9-8-12-22(25)19-10-6-5-7-11-19;;/h5-7,10-11,13-14,16,18,22,24H,8-9,12,15,17H2,1-4H3;2*1H
InChIKeyPULINDSVDGHCOE-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.95
Rot. Bonds8

About N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride

N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride (PubChem CID 67667325) has the molecular formula C23H35Cl2N3O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
PubChem CID67667325
Molecular FormulaC23H35Cl2N3O3S
Molecular Weight504.52 g/mol
Exact Mass503.18
IUPAC NameN-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
SMILESCOc1ccc(N(C(C)C)S(C)(=O)=O)cc1CNN1CCCCC1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3S.2ClH/c1-18(2)26(30(4,27)28)21-13-14-23(29-3)20(16-21)17-24-25-15-9-8-12-22(25)19-10-6-5-7-11-19;;/h5-7,10-11,13-14,16,18,22,24H,8-9,12,15,17H2,1-4H3;2*1H
InChIKeyPULINDSVDGHCOE-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride (CID 67667325) is N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride is COc1ccc(N(C(C)C)S(C)(=O)=O)cc1CNN1CCCCC1c1ccccc1.Cl.Cl.
What is the InChIKey of N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The InChIKey is PULINDSVDGHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S.2ClH/c1-18(2)26(30(4,27)28)21-13-14-23(29-3)20(16-21)17-24-25-15-9-8-12-22(25)19-10-6-5-7-11-19;;/h5-7,10-11,13-14,16,18,22,24H,8-9,12,15,17H2,1-4H3;2*1H.
What are the key properties of N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride has a molecular weight of 504.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride is sourced from PubChem (CID 67667325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).