methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate

C22H21NO4S — CID 139640725

IUPACmethyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-27-21(24)16-17-12-14-19(15-13-17)22(18-8-4-2-5-9-18)23-28(25,26)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3
InChIKeyROTWVCNMHZCRIG-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate

methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate (PubChem CID 139640725) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
PubChem CID139640725
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-27-21(24)16-17-12-14-19(15-13-17)22(18-8-4-2-5-9-18)23-28(25,26)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3
InChIKeyROTWVCNMHZCRIG-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetic acid
CID 67841348
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
CID 172801156
CID 172801156
methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
CID 106898614
N-benzhydryl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35295897
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate
CID 67140926
N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]benzenesulfonamide
CID 26528903
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
methyl 2-[4-[(2R)-1,4-diphenylbutan-2-yl]phenyl]acetate
CID 170179380
N-benzhydryl-4-phenylbenzenesulfonamide
CID 3504321
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate (CID 139640725) is methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate is COC(=O)Cc1ccc(C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate?
The InChIKey is ROTWVCNMHZCRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-27-21(24)16-17-12-14-19(15-13-17)22(18-8-4-2-5-9-18)23-28(25,26)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3.
What are the key properties of methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate?
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate has a molecular weight of 395.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate is sourced from PubChem (CID 139640725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).