[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C27H22FNO4S — CID 46110924

IUPAC[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1cccc2ccccc12)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C27H22FNO4S/c28-21-10-16-24(17-11-21)34(31,32)33-23-14-8-19(9-15-23)18-29(22-12-13-22)27(30)26-7-3-5-20-4-1-2-6-25(20)26/h1-11,14-17,22H,12-13,18H2
InChIKeyAOSUILSMJSKLRD-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.55
Rot. Bonds7

About [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110924) has the molecular formula C27H22FNO4S and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110924
Molecular FormulaC27H22FNO4S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Name[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1cccc2ccccc12)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C27H22FNO4S/c28-21-10-16-24(17-11-21)34(31,32)33-23-14-8-19(9-15-23)18-29(22-12-13-22)27(30)26-7-3-5-20-4-1-2-6-25(20)26/h1-11,14-17,22H,12-13,18H2
InChIKeyAOSUILSMJSKLRD-UHFFFAOYSA-N
XLogP5.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110924) is [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1cccc2ccccc12)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1.
What is the InChIKey of [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is AOSUILSMJSKLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S/c28-21-10-16-24(17-11-21)34(31,32)33-23-14-8-19(9-15-23)18-29(22-12-13-22)27(30)26-7-3-5-20-4-1-2-6-25(20)26/h1-11,14-17,22H,12-13,18H2.
What are the key properties of [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 475.54 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).