N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C24H31F3N2O5S2 — CID 90200493

IUPACN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H31F3N2O5S2/c1-18(2)16-29(17-19-6-4-5-7-23(19)24(25,26)27)36(32,33)22-10-8-20(9-11-22)34-21-12-14-28(15-13-21)35(3,30)31/h4-11,18,21H,12-17H2,1-3H3
InChIKeyNELCKKKMEKEMOI-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.36
Rot. Bonds9

About N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 90200493) has the molecular formula C24H31F3N2O5S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID90200493
Molecular FormulaC24H31F3N2O5S2
Molecular Weight548.65 g/mol
Exact Mass548.16
IUPAC NameN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H31F3N2O5S2/c1-18(2)16-29(17-19-6-4-5-7-23(19)24(25,26)27)36(32,33)22-10-8-20(9-11-22)34-21-12-14-28(15-13-21)35(3,30)31/h4-11,18,21H,12-17H2,1-3H3
InChIKeyNELCKKKMEKEMOI-UHFFFAOYSA-N
XLogP4.36
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
1-Benzyl-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 660773
N-(2-methylpropyl)-N-[[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659229
ethyl [4-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)phenoxy]acetate
CID 1083014
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenoxy]acetate
CID 1083026
4-methoxy-N-{[1-(2-methylbenzyl)piperidin-3-yl]methyl}benzenesulfonamide
CID 16187698
1-(3-Fluorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1122459
1-(3,4-Dimethylphenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 4827486
N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 24793901
2-((4-Ethoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 753272
1-Benzyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1076569
3-Phenyl-1-[4-(trifluoromethoxy)benzenesulfonyl]piperidine
CID 6624801

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 90200493) is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is NELCKKKMEKEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O5S2/c1-18(2)16-29(17-19-6-4-5-7-23(19)24(25,26)27)36(32,33)22-10-8-20(9-11-22)34-21-12-14-28(15-13-21)35(3,30)31/h4-11,18,21H,12-17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 548.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 90200493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).