N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C27H36F3N3O3S — CID 24883411

IUPACN-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C27H36F3N3O3S/c1-5-25(31(4)19-21-10-7-6-8-11-21)26(34)32-16-14-23(15-17-32)33(20(2)3)37(35,36)24-13-9-12-22(18-24)27(28,29)30/h6-13,18,20,23,25H,5,14-17,19H2,1-4H3
InChIKeyUKYATCCSDXDJLW-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.01
Rot. Bonds9

About N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24883411) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24883411
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC NameN-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C27H36F3N3O3S/c1-5-25(31(4)19-21-10-7-6-8-11-21)26(34)32-16-14-23(15-17-32)33(20(2)3)37(35,36)24-13-9-12-22(18-24)27(28,29)30/h6-13,18,20,23,25H,5,14-17,19H2,1-4H3
InChIKeyUKYATCCSDXDJLW-UHFFFAOYSA-N
XLogP5.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 16242636
1-Benzyl-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2998247
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 3619774
1-[1-(Benzenesulfonyl)piperidine-2-carbonyl]-4-(diphenylmethyl)piperazine
CID 4112011
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 4788430
N-[2-(dimethylamino)-2-phenylethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4877700
1-(4-Fluorobenzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 16024616
N-[(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 16024620
N1-benzyl-N2-(2-(1-tosylpiperidin-2-yl)ethyl)oxalamide
CID 16829693
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17585803
N1-benzyl-N2-(2-(1-(phenylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574262
N-benzyl-2-(dipentylamino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 156013611

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 24883411) is N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CCC(C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N(C)Cc1ccccc1.
What is the InChIKey of N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UKYATCCSDXDJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3S/c1-5-25(31(4)19-21-10-7-6-8-11-21)26(34)32-16-14-23(15-17-32)33(20(2)3)37(35,36)24-13-9-12-22(18-24)27(28,29)30/h6-13,18,20,23,25H,5,14-17,19H2,1-4H3.
What are the key properties of N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 539.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24883411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).