3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide

C19H22F3NO4S — CID 130367394

IUPAC3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4S/c1-26-17-7-3-15(4-8-17)13-23(28(24,25)12-11-19(20,21)22)14-16-5-9-18(27-2)10-6-16/h3-10H,11-14H2,1-2H3
InChIKeyNWSZDBVYSGZCEI-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.99
Rot. Bonds9

About 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide

3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 130367394) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
PubChem CID130367394
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4S/c1-26-17-7-3-15(4-8-17)13-23(28(24,25)12-11-19(20,21)22)14-16-5-9-18(27-2)10-6-16/h3-10H,11-14H2,1-2H3
InChIKeyNWSZDBVYSGZCEI-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
1-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 63664523
1-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 83084527
N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
CID 158356364
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
CID 61418218
1-(4-methoxyphenyl)-N-methyl-N-(methylsulfonimidoyl)methanamine
CID 118673841
[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473258
N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 162473246
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 154996476
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (CID 130367394) is 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is NWSZDBVYSGZCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4S/c1-26-17-7-3-15(4-8-17)13-23(28(24,25)12-11-19(20,21)22)14-16-5-9-18(27-2)10-6-16/h3-10H,11-14H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 417.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 130367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).