N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 154891022

IUPACN-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2CCC(N(C)C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-4-23(21,22)17-14-7-5-13(6-8-14)16(20)19-11-9-15(10-12-19)18(2)3;3-2(4,5)1(6)7/h5-8,15,17H,4,9-12H2,1-3H3;(H,6,7)
InChIKeyIIZCUKPCHMENIC-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.25
Rot. Bonds5

About N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 154891022) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID154891022
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC NameN-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2CCC(N(C)C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-4-23(21,22)17-14-7-5-13(6-8-14)16(20)19-11-9-15(10-12-19)18(2)3;3-2(4,5)1(6)7/h5-8,15,17H,4,9-12H2,1-3H3;(H,6,7)
InChIKeyIIZCUKPCHMENIC-UHFFFAOYSA-N
XLogP2.25
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(piperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 2995976
4-[4-(dimethylamino)piperidine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55644519
N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
CID 70708027
N-[4-[4-(dimethylamino)azepane-1-carbonyl]phenyl]acetamide
CID 136536271
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 146071605
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055409
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008
cis-(1S,2R)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023007
N-cyclopentyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 146062956

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 154891022) is N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)Nc1ccc(C(=O)N2CCC(N(C)C)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIZCUKPCHMENIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-4-23(21,22)17-14-7-5-13(6-8-14)16(20)19-11-9-15(10-12-19)18(2)3;3-2(4,5)1(6)7/h5-8,15,17H,4,9-12H2,1-3H3;(H,6,7).
What are the key properties of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).