[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H25FN2O5S — CID 4656321

IUPAC[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C(C)C)c1
InChIInChI=1S/C24H25FN2O5S/c1-17(2)27(24(28)26-20-5-4-6-22(15-20)31-3)16-18-7-11-21(12-8-18)32-33(29,30)23-13-9-19(25)10-14-23/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyODGYOPPPRDQRSB-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.04
Rot. Bonds8

About [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4656321) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4656321
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C(C)C)c1
InChIInChI=1S/C24H25FN2O5S/c1-17(2)27(24(28)26-20-5-4-6-22(15-20)31-3)16-18-7-11-21(12-8-18)32-33(29,30)23-13-9-19(25)10-14-23/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyODGYOPPPRDQRSB-UHFFFAOYSA-N
XLogP5.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[3-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4088119
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4656321) is [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is COc1cccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C(C)C)c1.
What is the InChIKey of [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ODGYOPPPRDQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-17(2)27(24(28)26-20-5-4-6-22(15-20)31-3)16-18-7-11-21(12-8-18)32-33(29,30)23-13-9-19(25)10-14-23/h4-15,17H,16H2,1-3H3,(H,26,28).
What are the key properties of [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 472.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4656321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).