2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide

C22H19BrClFN2O3S — CID 43872019

IUPAC2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H19BrClFN2O3S/c23-18-5-1-17(2-6-18)14-27(31(29,30)21-11-7-19(24)8-12-21)15-22(28)26-13-16-3-9-20(25)10-4-16/h1-12H,13-15H2,(H,26,28)
InChIKeyWXDCVMRXBHULTO-UHFFFAOYSA-N
MW525.83 g/mol
LogP4.75
Rot. Bonds8

About 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 43872019) has the molecular formula C22H19BrClFN2O3S and a molecular weight of 525.83 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID43872019
Molecular FormulaC22H19BrClFN2O3S
Molecular Weight525.83 g/mol
Exact Mass524.00
IUPAC Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H19BrClFN2O3S/c23-18-5-1-17(2-6-18)14-27(31(29,30)21-11-7-19(24)8-12-21)15-22(28)26-13-16-3-9-20(25)10-4-16/h1-12H,13-15H2,(H,26,28)
InChIKeyWXDCVMRXBHULTO-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 43872019) is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is WXDCVMRXBHULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClFN2O3S/c23-18-5-1-17(2-6-18)14-27(31(29,30)21-11-7-19(24)8-12-21)15-22(28)26-13-16-3-9-20(25)10-4-16/h1-12H,13-15H2,(H,26,28).
What are the key properties of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 525.83 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 43872019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).