[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C25H25ClFNO4S — CID 71956601

IUPAC[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H25ClFNO4S/c1-17(2)15-28(25(29)21-8-4-5-10-23(21)27)16-19-11-13-20(14-12-19)32-33(30,31)24-18(3)7-6-9-22(24)26/h4-14,17H,15-16H2,1-3H3
InChIKeyDMZLLZDQOFLLQQ-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.85
Rot. Bonds8

About [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 71956601) has the molecular formula C25H25ClFNO4S and a molecular weight of 490.00 g/mol. Its IUPAC name is [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID71956601
Molecular FormulaC25H25ClFNO4S
Molecular Weight490.00 g/mol
Exact Mass489.12
IUPAC Name[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H25ClFNO4S/c1-17(2)15-28(25(29)21-8-4-5-10-23(21)27)16-19-11-13-20(14-12-19)32-33(30,31)24-18(3)7-6-9-22(24)26/h4-14,17H,15-16H2,1-3H3
InChIKeyDMZLLZDQOFLLQQ-UHFFFAOYSA-N
XLogP5.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.85
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-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71955236
[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956603
[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956569
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3540292
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
N-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 46993924
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 71956601) is [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is DMZLLZDQOFLLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4S/c1-17(2)15-28(25(29)21-8-4-5-10-23(21)27)16-19-11-13-20(14-12-19)32-33(30,31)24-18(3)7-6-9-22(24)26/h4-14,17H,15-16H2,1-3H3.
What are the key properties of [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 490.00 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 71956601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).