[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C26H27F3N2O5S2 — CID 4275101

IUPAC[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2ccc(SC)cc2)C(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-17(2)31(25(32)30-20-9-11-21(37-4)12-10-20)16-18-8-13-23(35-3)24(14-18)36-38(33,34)22-7-5-6-19(15-22)26(27,28)29/h5-15,17H,16H2,1-4H3,(H,30,32)
InChIKeyGWRPRWUOKMHRGP-UHFFFAOYSA-N
MW568.64 g/mol
LogP6.65
Rot. Bonds9

About [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4275101) has the molecular formula C26H27F3N2O5S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4275101
Molecular FormulaC26H27F3N2O5S2
Molecular Weight568.64 g/mol
Exact Mass568.13
IUPAC Name[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2ccc(SC)cc2)C(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O5S2/c1-17(2)31(25(32)30-20-9-11-21(37-4)12-10-20)16-18-8-13-23(35-3)24(14-18)36-38(33,34)22-7-5-6-19(15-22)26(27,28)29/h5-15,17H,16H2,1-4H3,(H,30,32)
InChIKeyGWRPRWUOKMHRGP-UHFFFAOYSA-N
XLogP6.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[2-methoxy-5-[[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4252114
[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 93110722
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[2-methoxy-5-[[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3339277
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5203923
[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4126275
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4275101) is [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(CN(C(=O)Nc2ccc(SC)cc2)C(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GWRPRWUOKMHRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S2/c1-17(2)31(25(32)30-20-9-11-21(37-4)12-10-20)16-18-8-13-23(35-3)24(14-18)36-38(33,34)22-7-5-6-19(15-22)26(27,28)29/h5-15,17H,16H2,1-4H3,(H,30,32).
What are the key properties of [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 568.64 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4275101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).