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

C25H25FN2O4S — CID 42882349

IUPAC[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)cc1
InChIInChI=1S/C25H25FN2O4S/c1-2-18-6-10-21(11-7-18)27-25(29)28(22-12-13-22)17-19-4-3-5-23(16-19)32-33(30,31)24-14-8-20(26)9-15-24/h3-11,14-16,22H,2,12-13,17H2,1H3,(H,27,29)
InChIKeyVSDMNWKWXXKUKU-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.35
Rot. Bonds8

About [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 42882349) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID42882349
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)cc1
InChIInChI=1S/C25H25FN2O4S/c1-2-18-6-10-21(11-7-18)27-25(29)28(22-12-13-22)17-19-4-3-5-23(16-19)32-33(30,31)24-14-8-20(26)9-15-24/h3-11,14-16,22H,2,12-13,17H2,1H3,(H,27,29)
InChIKeyVSDMNWKWXXKUKU-UHFFFAOYSA-N
XLogP5.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.35
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-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 42882349) is [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)cc1.
What is the InChIKey of [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is VSDMNWKWXXKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-2-18-6-10-21(11-7-18)27-25(29)28(22-12-13-22)17-19-4-3-5-23(16-19)32-33(30,31)24-14-8-20(26)9-15-24/h3-11,14-16,22H,2,12-13,17H2,1H3,(H,27,29).
What are the key properties of [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 468.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42882349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).