[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C26H25BrF3NO5S — CID 4153930

IUPAC[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrF3NO5S/c1-4-17(2)31(25(32)19-9-11-21(27)12-10-19)16-18-8-13-23(35-3)24(14-18)36-37(33,34)22-7-5-6-20(15-22)26(28,29)30/h5-15,17H,4,16H2,1-3H3
InChIKeySUQDOPMNRRGIRW-UHFFFAOYSA-N
MW600.45 g/mol
LogP6.69
Rot. Bonds9

About [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4153930) has the molecular formula C26H25BrF3NO5S and a molecular weight of 600.45 g/mol. Its IUPAC name is [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4153930
Molecular FormulaC26H25BrF3NO5S
Molecular Weight600.45 g/mol
Exact Mass599.06
IUPAC Name[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrF3NO5S/c1-4-17(2)31(25(32)19-9-11-21(27)12-10-19)16-18-8-13-23(35-3)24(14-18)36-37(33,34)22-7-5-6-20(15-22)26(28,29)30/h5-15,17H,4,16H2,1-3H3
InChIKeySUQDOPMNRRGIRW-UHFFFAOYSA-N
XLogP6.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.45
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[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
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4275101
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4153930) is [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[(4-bromobenzoyl)-butan-2-ylamino]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)c1ccc(Br)cc1.
What is the InChIKey of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is SUQDOPMNRRGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF3NO5S/c1-4-17(2)31(25(32)19-9-11-21(27)12-10-19)16-18-8-13-23(35-3)24(14-18)36-37(33,34)22-7-5-6-20(15-22)26(28,29)30/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 600.45 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4153930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).