[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C24H24F3NO5S2 — CID 3298312

IUPAC[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccs1
InChIInChI=1S/C24H24F3NO5S2/c1-4-16(2)28(23(29)22-9-6-12-34-22)15-17-10-11-20(32-3)21(13-17)33-35(30,31)19-8-5-7-18(14-19)24(25,26)27/h5-14,16H,4,15H2,1-3H3
InChIKeyQNWRUAVOBYBSDL-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.98
Rot. Bonds9

About [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3298312) has the molecular formula C24H24F3NO5S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3298312
Molecular FormulaC24H24F3NO5S2
Molecular Weight527.59 g/mol
Exact Mass527.10
IUPAC Name[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccs1
InChIInChI=1S/C24H24F3NO5S2/c1-4-16(2)28(23(29)22-9-6-12-34-22)15-17-10-11-20(32-3)21(13-17)33-35(30,31)19-8-5-7-18(14-19)24(25,26)27/h5-14,16H,4,15H2,1-3H3
InChIKeyQNWRUAVOBYBSDL-UHFFFAOYSA-N
XLogP5.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 93110722
[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4606438
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4275101
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3298312) is [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccs1.
What is the InChIKey of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is QNWRUAVOBYBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S2/c1-4-16(2)28(23(29)22-9-6-12-34-22)15-17-10-11-20(32-3)21(13-17)33-35(30,31)19-8-5-7-18(14-19)24(25,26)27/h5-14,16H,4,15H2,1-3H3.
What are the key properties of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 527.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3298312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).