4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide

C21H24F3N3O4S — CID 52522285

IUPAC4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-15-4-7-18(8-5-15)32(29,30)26-11-16-3-2-10-27(13-16)20(28)17-6-9-19(25-12-17)31-14-21(22,23)24/h4-9,12,16,26H,2-3,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyRVTDBJMPKMVTCZ-INIZCTEOSA-N
MW471.50 g/mol
LogP3.16
Rot. Bonds7

About 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide

4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 52522285) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID52522285
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-15-4-7-18(8-5-15)32(29,30)26-11-16-3-2-10-27(13-16)20(28)17-6-9-19(25-12-17)31-14-21(22,23)24/h4-9,12,16,26H,2-3,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyRVTDBJMPKMVTCZ-INIZCTEOSA-N
XLogP3.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
N-(2-aminoethyl)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide
CID 119480989
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
N-(4-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283116
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 52859988
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
4-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380159
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide (CID 52522285) is 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cc1.
What is the InChIKey of 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is RVTDBJMPKMVTCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-15-4-7-18(8-5-15)32(29,30)26-11-16-3-2-10-27(13-16)20(28)17-6-9-19(25-12-17)31-14-21(22,23)24/h4-9,12,16,26H,2-3,10-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide?
4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 52522285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).