N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

C15H22F3N3O2S — CID 91922819

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-14(11)19-24(22,23)13-6-4-5-12(7-13)15(16,17)18/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyLEFMVAOSOUSCGO-BXUZGUMPSA-N
MW365.42 g/mol
LogP1.48
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91922819) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID91922819
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-14(11)19-24(22,23)13-6-4-5-12(7-13)15(16,17)18/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyLEFMVAOSOUSCGO-BXUZGUMPSA-N
XLogP1.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

SB-258741
CID 9863250
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 2738507
N-Cyclopropyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 2773944
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4833482
N-methyl-N-(3-methylbutyl)-1-{[3-(trifluoromethyl)phenyl]sulfonyl}piperidin-4-amine
CID 6602880
N1-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 2802670
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-propylbenzenesulfonamide
CID 4883422
1-((3-(Trifluoromethyl)phenyl)sulfonyl)pyrrolidine
CID 737167
N-[2-(Diethylamino)ethyl]-3-(Trifluoromethyl)benzenesulfonamide
CID 71677775
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 16196892
Diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium
CID 78225464

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 91922819) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is CN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LEFMVAOSOUSCGO-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-20(2)8-11-9-21(3)10-14(11)19-24(22,23)13-6-4-5-12(7-13)15(16,17)18/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 365.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91922819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).