2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid

C15H13BrClNO4S — CID 50895830

IUPAC2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
SMILESCc1c(Cl)cccc1N(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO4S/c1-10-13(17)3-2-4-14(10)18(9-15(19)20)23(21,22)12-7-5-11(16)6-8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVHQSTLYNRSFONY-UHFFFAOYSA-N
MW418.70 g/mol
LogP3.69
Rot. Bonds5

About 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid

2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid (PubChem CID 50895830) has the molecular formula C15H13BrClNO4S and a molecular weight of 418.70 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
PubChem CID50895830
Molecular FormulaC15H13BrClNO4S
Molecular Weight418.70 g/mol
Exact Mass416.94
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
SMILESCc1c(Cl)cccc1N(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO4S/c1-10-13(17)3-2-4-14(10)18(9-15(19)20)23(21,22)12-7-5-11(16)6-8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVHQSTLYNRSFONY-UHFFFAOYSA-N
XLogP3.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.70
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetyl chloride
CID 50895334
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359
2-(N-(4-bromophenyl)sulfonyl-2,4-dichloroanilino)acetic acid
CID 50892250
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetic acid
CID 50889512
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-tert-butylacetamide
CID 4200682
N,N-dibenzyl-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891702
4-bromo-N-(2,3-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892385
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid (CID 50895830) is 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid is Cc1c(Cl)cccc1N(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid?
The InChIKey is VHQSTLYNRSFONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO4S/c1-10-13(17)3-2-4-14(10)18(9-15(19)20)23(21,22)12-7-5-11(16)6-8-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid?
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid has a molecular weight of 418.70 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid is sourced from PubChem (CID 50895830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).