N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide

C21H26F3N3O5S2 — CID 19696705

IUPACN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)17-10-11-19(32-21(22,23)24)16(13-17)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,6,9,12,14H2,1-2H3
InChIKeyGKOCTXZJRPGGHZ-UHFFFAOYSA-N
MW521.58 g/mol
LogP2.89
Rot. Bonds8

About N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide

N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide (PubChem CID 19696705) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
PubChem CID19696705
Molecular FormulaC21H26F3N3O5S2
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC NameN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)17-10-11-19(32-21(22,23)24)16(13-17)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,6,9,12,14H2,1-2H3
InChIKeyGKOCTXZJRPGGHZ-UHFFFAOYSA-N
XLogP2.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10454013
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
3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
CID 70104507
N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 67780515
N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 70195613
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
CID 54231635
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
CID 19696646
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide (CID 19696705) is N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide is CS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The InChIKey is GKOCTXZJRPGGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)17-10-11-19(32-21(22,23)24)16(13-17)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,6,9,12,14H2,1-2H3.
What are the key properties of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide has a molecular weight of 521.58 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 19696705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).