[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H27FN2O5S — CID 92516060

IUPAC[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H27FN2O5S/c1-4-18(2)28(25(29)27-21-6-5-7-23(16-21)32-3)17-19-8-12-22(13-9-19)33-34(30,31)24-14-10-20(26)11-15-24/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyHUCARKOZYWLUOG-SFHVURJKSA-N
MW486.57 g/mol
LogP5.43
Rot. Bonds9

About [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 92516060) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID92516060
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H27FN2O5S/c1-4-18(2)28(25(29)27-21-6-5-7-23(16-21)32-3)17-19-8-12-22(13-9-19)33-34(30,31)24-14-10-20(26)11-15-24/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyHUCARKOZYWLUOG-SFHVURJKSA-N
XLogP5.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

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Related Compounds

[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[5-[[butan-2-yl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301942
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[3-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4088119
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 92516060) is [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HUCARKOZYWLUOG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-4-18(2)28(25(29)27-21-6-5-7-23(16-21)32-3)17-19-8-12-22(13-9-19)33-34(30,31)24-14-10-20(26)11-15-24/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 486.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 92516060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).