[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate

C27H30F2N2O4S — CID 46135490

IUPAC[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C27H30F2N2O4S/c1-4-30(5-2)25-15-12-22(26(17-25)35-36(33,34)6-3)19-31(18-20-10-13-23(28)14-11-20)27(32)21-8-7-9-24(29)16-21/h7-17H,4-6,18-19H2,1-3H3
InChIKeyPRBZLKNSABDIEU-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.38
Rot. Bonds11

About [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate

[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 46135490) has the molecular formula C27H30F2N2O4S and a molecular weight of 516.61 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID46135490
Molecular FormulaC27H30F2N2O4S
Molecular Weight516.61 g/mol
Exact Mass516.19
IUPAC Name[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C27H30F2N2O4S/c1-4-30(5-2)25-15-12-22(26(17-25)35-36(33,34)6-3)19-31(18-20-10-13-23(28)14-11-20)27(32)21-8-7-9-24(29)16-21/h7-17H,4-6,18-19H2,1-3H3
InChIKeyPRBZLKNSABDIEU-UHFFFAOYSA-N
XLogP5.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83274413
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 46135280
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 46111020
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 83282578
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate (CID 46135490) is [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate is CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c(OS(=O)(=O)CC)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PRBZLKNSABDIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4S/c1-4-30(5-2)25-15-12-22(26(17-25)35-36(33,34)6-3)19-31(18-20-10-13-23(28)14-11-20)27(32)21-8-7-9-24(29)16-21/h7-17H,4-6,18-19H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 516.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).