methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate

C16H16BrNO4S — CID 50889812

IUPACmethyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3
InChIKeyUDHXBFPRTVBTMK-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate

methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate (PubChem CID 50889812) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
PubChem CID50889812
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3
InChIKeyUDHXBFPRTVBTMK-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880995
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881021
ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
CID 50891070
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentyl-N-methylacetamide
CID 28633740
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dichlorophenyl)acetamide
CID 43891666
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 51344163
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 51345314
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881752
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43882332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate?
The IUPAC name of methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate (CID 50889812) is methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate.
What is the SMILES notation for methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate?
The canonical SMILES for methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate is COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate?
The InChIKey is UDHXBFPRTVBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate?
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate has a molecular weight of 398.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate is sourced from PubChem (CID 50889812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).