N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide

C28H25ClFNO4S2 — CID 71622395

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H25ClFNO4S2/c1-36(32,33)27-9-5-8-24(16-27)23-12-10-21(11-13-23)18-31(19-25-14-15-26(30)17-28(25)29)37(34,35)20-22-6-3-2-4-7-22/h2-17H,18-20H2,1H3
InChIKeyJJYQYQBVNCNZQL-UHFFFAOYSA-N
MW558.10 g/mol
LogP6.08
Rot. Bonds9

About N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide (PubChem CID 71622395) has the molecular formula C28H25ClFNO4S2 and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
PubChem CID71622395
Molecular FormulaC28H25ClFNO4S2
Molecular Weight558.10 g/mol
Exact Mass557.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H25ClFNO4S2/c1-36(32,33)27-9-5-8-24(16-27)23-12-10-21(11-13-23)18-31(19-25-14-15-26(30)17-28(25)29)37(34,35)20-22-6-3-2-4-7-22/h2-17H,18-20H2,1H3
InChIKeyJJYQYQBVNCNZQL-UHFFFAOYSA-N
XLogP6.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide (CID 71622395) is N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide is CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)Cc3ccccc3)cc2)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is JJYQYQBVNCNZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO4S2/c1-36(32,33)27-9-5-8-24(16-27)23-12-10-21(11-13-23)18-31(19-25-14-15-26(30)17-28(25)29)37(34,35)20-22-6-3-2-4-7-22/h2-17H,18-20H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 558.10 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 71622395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).