[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C33H34F2N2O4S — CID 5177611

IUPAC[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H34F2N2O4S/c1-22(2)30-6-5-7-31(23(3)4)32(30)36-33(38)37(20-24-8-12-26(34)13-9-24)21-25-10-16-28(17-11-25)41-42(39,40)29-18-14-27(35)15-19-29/h5-19,22-23H,20-21H2,1-4H3,(H,36,38)
InChIKeyOOJTUTXLVUNDQU-UHFFFAOYSA-N
MW592.71 g/mol
LogP8.21
Rot. Bonds10

About [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5177611) has the molecular formula C33H34F2N2O4S and a molecular weight of 592.71 g/mol. Its IUPAC name is [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5177611
Molecular FormulaC33H34F2N2O4S
Molecular Weight592.71 g/mol
Exact Mass592.22
IUPAC Name[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H34F2N2O4S/c1-22(2)30-6-5-7-31(23(3)4)32(30)36-33(38)37(20-24-8-12-26(34)13-9-24)21-25-10-16-28(17-11-25)41-42(39,40)29-18-14-27(35)15-19-29/h5-19,22-23H,20-21H2,1-4H3,(H,36,38)
InChIKeyOOJTUTXLVUNDQU-UHFFFAOYSA-N
XLogP8.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 58.21
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

[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856

Frequently Asked Questions

What is the IUPAC name of [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5177611) is [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is OOJTUTXLVUNDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O4S/c1-22(2)30-6-5-7-31(23(3)4)32(30)36-33(38)37(20-24-8-12-26(34)13-9-24)21-25-10-16-28(17-11-25)41-42(39,40)29-18-14-27(35)15-19-29/h5-19,22-23H,20-21H2,1-4H3,(H,36,38).
What are the key properties of [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 592.71 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).