ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate

C22H20BrNO4S — CID 25095242

IUPACethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H20BrNO4S/c1-2-28-22(25)15-16-4-3-5-20(14-16)24-29(26,27)21-12-8-18(9-13-21)17-6-10-19(23)11-7-17/h3-14,24H,2,15H2,1H3
InChIKeyUUCGRGAZTMWVPR-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate

ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate (PubChem CID 25095242) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate
PubChem CID25095242
Molecular FormulaC22H20BrNO4S
Molecular Weight474.38 g/mol
Exact Mass473.03
IUPAC Nameethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H20BrNO4S/c1-2-28-22(25)15-16-4-3-5-20(14-16)24-29(26,27)21-12-8-18(9-13-21)17-6-10-19(23)11-7-17/h3-14,24H,2,15H2,1H3
InChIKeyUUCGRGAZTMWVPR-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
4-bromo-N-[3-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 59571909
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
N-[3-(ethylaminomethyl)phenyl]-4-methylbenzenesulfonamide
CID 43606244
ethyl 2-[4-[(4-bromo-2-ethylphenyl)sulfonylamino]phenyl]acetate
CID 4984042
3-[(4-bromophenyl)sulfonylamino]-N-phenylmethoxybenzamide
CID 26372769
N-[3-[(4-ethoxyphenoxy)methyl]phenyl]-4-methylbenzenesulfonamide
CID 169372191
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289
ethyl 2-[4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]phenyl]acetate
CID 5011589
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
4-bromo-N-(3-ethylphenyl)-3-methylbenzenesulfonamide
CID 60641368
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-phenylphenyl)acetamide
CID 100515533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate (CID 25095242) is ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate is CCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate?
The InChIKey is UUCGRGAZTMWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-2-28-22(25)15-16-4-3-5-20(14-16)24-29(26,27)21-12-8-18(9-13-21)17-6-10-19(23)11-7-17/h3-14,24H,2,15H2,1H3.
What are the key properties of ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate?
ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate has a molecular weight of 474.38 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 25095242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).