N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

C16H23ClF3N3O3S — CID 119651384

IUPACN-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCC1CCCN1C(=O)C(C)NS(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H22F3N3O3S.ClH/c1-11(15(23)22-9-5-6-12(22)10-20-2)21-26(24,25)14-8-4-3-7-13(14)16(17,18)19;/h3-4,7-8,11-12,20-21H,5-6,9-10H2,1-2H3;1H
InChIKeyCTTXDGKDJUVWKP-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.00
Rot. Bonds6

About N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119651384) has the molecular formula C16H23ClF3N3O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119651384
Molecular FormulaC16H23ClF3N3O3S
Molecular Weight429.89 g/mol
Exact Mass429.11
IUPAC NameN-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCC1CCCN1C(=O)C(C)NS(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H22F3N3O3S.ClH/c1-11(15(23)22-9-5-6-12(22)10-20-2)21-26(24,25)14-8-4-3-7-13(14)16(17,18)19;/h3-4,7-8,11-12,20-21H,5-6,9-10H2,1-2H3;1H
InChIKeyCTTXDGKDJUVWKP-UHFFFAOYSA-N
XLogP2.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46633074
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 86780064
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
N-[(2S)-1-oxo-1-[4-(propylsulfonylamino)piperidin-1-yl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55939135
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55949695
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
N-[(2R)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 51930348
N-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938474

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119651384) is N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is CNCC1CCCN1C(=O)C(C)NS(=O)(=O)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is CTTXDGKDJUVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S.ClH/c1-11(15(23)22-9-5-6-12(22)10-20-2)21-26(24,25)14-8-4-3-7-13(14)16(17,18)19;/h3-4,7-8,11-12,20-21H,5-6,9-10H2,1-2H3;1H.
What are the key properties of N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 429.89 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119651384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).