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

C25H31F3N2O4S2 — CID 86721898

IUPACN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C=C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C25H31F3N2O4S2/c1-19(2)17-30(18-22-6-4-5-7-24(22)25(26,27)28)36(33,34)23-10-8-20(9-11-23)16-21-12-14-29(15-13-21)35(3,31)32/h4-11,16,19H,12-15,17-18H2,1-3H3
InChIKeyFZKHRGDBHXKBBU-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.99
Rot. Bonds8

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

N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 86721898) has the molecular formula C25H31F3N2O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID86721898
Molecular FormulaC25H31F3N2O4S2
Molecular Weight544.66 g/mol
Exact Mass544.17
IUPAC NameN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C=C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C25H31F3N2O4S2/c1-19(2)17-30(18-22-6-4-5-7-24(22)25(26,27)28)36(33,34)23-10-8-20(9-11-23)16-21-12-14-29(15-13-21)35(3,31)32/h4-11,16,19H,12-15,17-18H2,1-3H3
InChIKeyFZKHRGDBHXKBBU-UHFFFAOYSA-N
XLogP4.99
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
CID 2729788
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzenesulfonamide
CID 71622674
N-benzyl-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 71720085
N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide
CID 76282979
1-Benzyl-4-[(4-methylphenyl)sulfonyl]piperazine
CID 703908
1-(Phenylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 1072238

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 86721898) is N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C=C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is FZKHRGDBHXKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S2/c1-19(2)17-30(18-22-6-4-5-7-24(22)25(26,27)28)36(33,34)23-10-8-20(9-11-23)16-21-12-14-29(15-13-21)35(3,31)32/h4-11,16,19H,12-15,17-18H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 544.66 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-ylidene)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 86721898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).