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

C23H35Cl2N3O3S — CID 70195613

IUPACN-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
SMILESCOc1ccc(N(C(C)C)S(C)(=O)=O)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3S.2ClH/c1-17(2)26(30(4,27)28)20-12-13-22(29-3)19(15-20)16-25-21-11-8-14-24-23(21)18-9-6-5-7-10-18;;/h5-7,9-10,12-13,15,17,21,23-25H,8,11,14,16H2,1-4H3;2*1H/t21-,23-;;/m1../s1
InChIKeyWDKLXAXRVQCOJG-GBUPLUEPSA-N
MW504.52 g/mol
LogP4.30
Rot. Bonds8

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

N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride (PubChem CID 70195613) has the molecular formula C23H35Cl2N3O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
PubChem CID70195613
Molecular FormulaC23H35Cl2N3O3S
Molecular Weight504.52 g/mol
Exact Mass503.18
IUPAC NameN-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
SMILESCOc1ccc(N(C(C)C)S(C)(=O)=O)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H33N3O3S.2ClH/c1-17(2)26(30(4,27)28)20-12-13-22(29-3)19(15-20)16-25-21-11-8-14-24-23(21)18-9-6-5-7-10-18;;/h5-7,9-10,12-13,15,17,21,23-25H,8,11,14,16H2,1-4H3;2*1H/t21-,23-;;/m1../s1
InChIKeyWDKLXAXRVQCOJG-GBUPLUEPSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 22882826
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 19696613
N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
CID 19696646
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 67780515
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 19696705
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
CID 57320821
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride (CID 70195613) is N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride is COc1ccc(N(C(C)C)S(C)(=O)=O)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
The InChIKey is WDKLXAXRVQCOJG-GBUPLUEPSA-N. The full InChI is InChI=1S/C23H33N3O3S.2ClH/c1-17(2)26(30(4,27)28)20-12-13-22(29-3)19(15-20)16-25-21-11-8-14-24-23(21)18-9-6-5-7-10-18;;/h5-7,9-10,12-13,15,17,21,23-25H,8,11,14,16H2,1-4H3;2*1H/t21-,23-;;/m1../s1.
What are the key properties of N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride?
N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride has a molecular weight of 504.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride is sourced from PubChem (CID 70195613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).