N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C21H29N3O3S — CID 10363809

IUPACN-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyGZLOIBNBDUHEFY-FPOVZHCZSA-N
MW403.55 g/mol
LogP2.67
Rot. Bonds7

About N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 10363809) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID10363809
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyGZLOIBNBDUHEFY-FPOVZHCZSA-N
XLogP2.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-Benzhydryl-4-oxo-1-piperidinyl)methyl]-4-methoxyphenyl]methanesulfonamide
CID 9869697
N-(4-piperidin-4-yl-2H-chromen-6-yl)benzenesulfonamide
CID 11164580
(5-Dimethylamino-2-methoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 22879211
2-[(2,6-Dimethyl-phenyl)-methanesulfonyl-amino]-N-(4-methoxy-phenyl)-acetamide
CID 1108138
N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline
CID 892164
N-[3-Benzyl-4-(3-isopropylamino-propoxy)-phenyl]-propionamide
CID 10316137
2-[(4-Ethoxy-phenyl)-methanesulfonyl-amino]-N-m-tolyl-acetamide
CID 1106302
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-N-(2-phenylethyl)methanesulfonamide
CID 1021970
N-[4-(4-Phenyl-piperazin-2-ylmethoxy)-phenyl]-methanesulfonamide
CID 14998851
1-[2-(2-Methoxyphenyl)phenyl]piperazine
CID 18663036
1-[3-(2-Methoxyphenyl)phenyl]piperazine
CID 60196078
2-(4-methoxy-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1100041

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 10363809) is N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is GZLOIBNBDUHEFY-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 10363809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).