[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C27H29F3N2O4S — CID 4113114

IUPAC[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC(C)C)cc1C
InChIInChI=1S/C27H29F3N2O4S/c1-18(2)16-32(26(33)31-23-12-11-19(3)20(4)13-23)17-21-7-5-9-24(14-21)36-37(34,35)25-10-6-8-22(15-25)27(28,29)30/h5-15,18H,16-17H2,1-4H3,(H,31,33)
InChIKeyQPCLYPZKPOVZGP-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.78
Rot. Bonds8

About [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4113114) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4113114
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC(C)C)cc1C
InChIInChI=1S/C27H29F3N2O4S/c1-18(2)16-32(26(33)31-23-12-11-19(3)20(4)13-23)17-21-7-5-9-24(14-21)36-37(34,35)25-10-6-8-22(15-25)27(28,29)30/h5-15,18H,16-17H2,1-4H3,(H,31,33)
InChIKeyQPCLYPZKPOVZGP-UHFFFAOYSA-N
XLogP6.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5203923
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4078062
[2-methoxy-5-[[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4252114
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[2-methoxy-5-[[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3339277
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777

Frequently Asked Questions

What is the IUPAC name of [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4113114) is [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is Cc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC(C)C)cc1C.
What is the InChIKey of [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is QPCLYPZKPOVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/c1-18(2)16-32(26(33)31-23-12-11-19(3)20(4)13-23)17-21-7-5-9-24(14-21)36-37(34,35)25-10-6-8-22(15-25)27(28,29)30/h5-15,18H,16-17H2,1-4H3,(H,31,33).
What are the key properties of [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 534.60 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4113114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).