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

C25H27FN2O4S — CID 5215856

IUPAC[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H27FN2O4S/c1-4-19(3)28(25(29)27-22-7-5-6-18(2)16-22)17-20-8-12-23(13-9-20)32-33(30,31)24-14-10-21(26)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,27,29)
InChIKeyHJFKDQAKBZWQKI-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.73
Rot. Bonds8

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

[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5215856) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5215856
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H27FN2O4S/c1-4-19(3)28(25(29)27-22-7-5-6-18(2)16-22)17-20-8-12-23(13-9-20)32-33(30,31)24-14-10-21(26)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,27,29)
InChIKeyHJFKDQAKBZWQKI-UHFFFAOYSA-N
XLogP5.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[5-[[butan-2-yl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301942
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5215856) is [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HJFKDQAKBZWQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-4-19(3)28(25(29)27-22-7-5-6-18(2)16-22)17-20-8-12-23(13-9-20)32-33(30,31)24-14-10-21(26)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,27,29).
What are the key properties of [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 470.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).