N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide

C21H26F3N3O5S2 — CID 67668828

IUPACN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)18-11-12-20(32-21(22,23)24)17(14-18)15-25-26-13-7-6-10-19(26)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,19,25H,6-7,10,13,15H2,1-2H3
InChIKeyFSXUMNJVQKECLQ-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.54
Rot. Bonds8

About N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide

N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide (PubChem CID 67668828) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
PubChem CID67668828
Molecular FormulaC21H26F3N3O5S2
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC NameN-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)18-11-12-20(32-21(22,23)24)17(14-18)15-25-26-13-7-6-10-19(26)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,19,25H,6-7,10,13,15H2,1-2H3
InChIKeyFSXUMNJVQKECLQ-UHFFFAOYSA-N
XLogP3.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

rel-N-[4-Methoxy-3-[[[(2R,3R)-2-phenyl-3-piperidinyl]amino]methyl]phenyl]-N-methyl-methanesulfonamide
CID 10363809
N-(3-((dimethylamino)methyl)-4-(4-(trifluoromethyl)phenoxy)phenyl)methanesulfonamide
CID 10110820
N-[4-methoxy-3-[4-[(1R,2S)-2-(piperidin-4-ylamino)cyclopropyl]phenyl]phenyl]methanesulfonamide
CID 89519163
N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 10112583
N-methyl-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 10113507
1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 10116094
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-propan-2-yloxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide;dihydrochloride
CID 17814266
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-propan-2-yloxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 17814267
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide;dihydrochloride
CID 17814287
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
CID 17814288
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide;dihydrochloride
CID 17814306
N-[3-[(1-amino-2-phenylpiperidin-2-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 17814307

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide (CID 67668828) is N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide is CS(=O)(=O)N(c1ccc(OC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
The InChIKey is FSXUMNJVQKECLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S2/c1-33(28,29)27(34(2,30)31)18-11-12-20(32-21(22,23)24)17(14-18)15-25-26-13-7-6-10-19(26)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,19,25H,6-7,10,13,15H2,1-2H3.
What are the key properties of N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide?
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide has a molecular weight of 521.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 67668828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).