N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide

C28H22BrClFNO4S — CID 158788342

IUPACN-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide
SMILESCC(=O)COc1c(Br)cc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)c1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C28H22BrClFNO4S/c1-19(33)18-36-28-24(29)15-23(30)16-27(28)37(34,35)32(17-20-8-4-2-5-9-20)26-14-22(12-13-25(26)31)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3
InChIKeyIRYPWNOANOZJSE-UHFFFAOYSA-N
MW602.91 g/mol
LogP7.27
Rot. Bonds9

About N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide

N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide (PubChem CID 158788342) has the molecular formula C28H22BrClFNO4S and a molecular weight of 602.91 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide
PubChem CID158788342
Molecular FormulaC28H22BrClFNO4S
Molecular Weight602.91 g/mol
Exact Mass601.01
IUPAC NameN-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide
SMILESCC(=O)COc1c(Br)cc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)c1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C28H22BrClFNO4S/c1-19(33)18-36-28-24(29)15-23(30)16-27(28)37(34,35)32(17-20-8-4-2-5-9-20)26-14-22(12-13-25(26)31)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3
InChIKeyIRYPWNOANOZJSE-UHFFFAOYSA-N
XLogP7.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide?
The IUPAC name of N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide (CID 158788342) is N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide?
The canonical SMILES for N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide is CC(=O)COc1c(Br)cc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)c1cc(-c2ccccc2)ccc1F.
What is the InChIKey of N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide?
The InChIKey is IRYPWNOANOZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClFNO4S/c1-19(33)18-36-28-24(29)15-23(30)16-27(28)37(34,35)32(17-20-8-4-2-5-9-20)26-14-22(12-13-25(26)31)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3.
What are the key properties of N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide?
N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide has a molecular weight of 602.91 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-(2-oxopropoxy)benzenesulfonamide is sourced from PubChem (CID 158788342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).