N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C19H21F3N2O3S — CID 3238534

IUPACN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-27-17-7-5-16(6-8-17)24-10-9-14(13-24)12-23-28(25,26)18-4-2-3-15(11-18)19(20,21)22/h2-8,11,14,23H,9-10,12-13H2,1H3
InChIKeyPWBXQAFXEBOSQR-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.52
Rot. Bonds6

About N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3238534) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3238534
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-27-17-7-5-16(6-8-17)24-10-9-14(13-24)12-23-28(25,26)18-4-2-3-15(11-18)19(20,21)22/h2-8,11,14,23H,9-10,12-13H2,1H3
InChIKeyPWBXQAFXEBOSQR-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Pnu-177864
CID 9887351
1-(1-Tosylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780576
N-(3-(1,1-dioxidoisothiazolidin-2-yl)phenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 7483019
1-acetyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 16031528
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635027
4-Methoxy-N-{3-[4-(p-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635028
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635388
4-[(4-Methoxybenzyl)amino]benzenesulfonamide
CID 834412
1-(2-Methoxy-5-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1242019
3-(N-(4-methylphenyl)sulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2097220
N'-(4-methoxyphenyl)-N-{[1-(4-methylbenzenesulfonyl)pyrrolidin-2-yl]methyl}ethanediamide
CID 16829858
N-{[1-(2,5-dimethylbenzenesulfonyl)pyrrolidin-2-yl]methyl}-N'-(4-methoxyphenyl)ethanediamide
CID 16829996

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3238534) is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PWBXQAFXEBOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-27-17-7-5-16(6-8-17)24-10-9-14(13-24)12-23-28(25,26)18-4-2-3-15(11-18)19(20,21)22/h2-8,11,14,23H,9-10,12-13H2,1H3.
What are the key properties of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 414.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3238534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).