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

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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).