[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H23FN2O4S — CID 46111196

IUPAC[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C2CC2)cc1
InChIInChI=1S/C24H23FN2O4S/c1-17-2-8-20(9-3-17)26-24(28)27(21-10-11-21)16-18-4-12-22(13-5-18)31-32(29,30)23-14-6-19(25)7-15-23/h2-9,12-15,21H,10-11,16H2,1H3,(H,26,28)
InChIKeyOBIULDOTLYPRMH-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.10
Rot. Bonds7

About [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46111196) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46111196
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C2CC2)cc1
InChIInChI=1S/C24H23FN2O4S/c1-17-2-8-20(9-3-17)26-24(28)27(21-10-11-21)16-18-4-12-22(13-5-18)31-32(29,30)23-14-6-19(25)7-15-23/h2-9,12-15,21H,10-11,16H2,1H3,(H,26,28)
InChIKeyOBIULDOTLYPRMH-UHFFFAOYSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.10
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-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46111196) is [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is Cc1ccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C2CC2)cc1.
What is the InChIKey of [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is OBIULDOTLYPRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-17-2-8-20(9-3-17)26-24(28)27(21-10-11-21)16-18-4-12-22(13-5-18)31-32(29,30)23-14-6-19(25)7-15-23/h2-9,12-15,21H,10-11,16H2,1H3,(H,26,28).
What are the key properties of [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 454.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46111196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).