[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

C26H22FNO4S — CID 4214395

IUPAC[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H22FNO4S/c1-33(30,31)32-23-15-11-20(12-16-23)18-28(17-19-9-13-22(27)14-10-19)26(29)25-8-4-6-21-5-2-3-7-24(21)25/h2-16H,17-18H2,1H3
InChIKeyFWTCNPRMQXIGKL-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.16
Rot. Bonds7

About [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4214395) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4214395
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H22FNO4S/c1-33(30,31)32-23-15-11-20(12-16-23)18-28(17-19-9-13-22(27)14-10-19)26(29)25-8-4-6-21-5-2-3-7-24(21)25/h2-16H,17-18H2,1H3
InChIKeyFWTCNPRMQXIGKL-UHFFFAOYSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.16
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-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 4009140
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]naphthalene-1-carboxamide
CID 5184382

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 4214395) is [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is FWTCNPRMQXIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-33(30,31)32-23-15-11-20(12-16-23)18-28(17-19-9-13-22(27)14-10-19)26(29)25-8-4-6-21-5-2-3-7-24(21)25/h2-16H,17-18H2,1H3.
What are the key properties of [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 463.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4214395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).