3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid

C15H12BrCl2NO4S — CID 50892425

IUPAC3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
SMILESO=C(O)CCN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO4S/c16-10-4-6-11(7-5-10)24(22,23)19(9-8-14(20)21)15-12(17)2-1-3-13(15)18/h1-7H,8-9H2,(H,20,21)
InChIKeyMKQLECDKIMGKPD-UHFFFAOYSA-N
MW453.14 g/mol
LogP4.43
Rot. Bonds6

About 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid

3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid (PubChem CID 50892425) has the molecular formula C15H12BrCl2NO4S and a molecular weight of 453.14 g/mol. Its IUPAC name is 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
PubChem CID50892425
Molecular FormulaC15H12BrCl2NO4S
Molecular Weight453.14 g/mol
Exact Mass450.90
IUPAC Name3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
SMILESO=C(O)CCN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO4S/c16-10-4-6-11(7-5-10)24(22,23)19(9-8-14(20)21)15-12(17)2-1-3-13(15)18/h1-7H,8-9H2,(H,20,21)
InChIKeyMKQLECDKIMGKPD-UHFFFAOYSA-N
XLogP4.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.14
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
2-(N-(4-acetamidophenyl)sulfonyl-2,6-dichloroanilino)acetic acid
CID 50889394
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-bromo-N-(2,3-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892385
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
CID 50894770
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid?
The IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid (CID 50892425) is 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid is O=C(O)CCN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid?
The InChIKey is MKQLECDKIMGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO4S/c16-10-4-6-11(7-5-10)24(22,23)19(9-8-14(20)21)15-12(17)2-1-3-13(15)18/h1-7H,8-9H2,(H,20,21).
What are the key properties of 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid?
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid has a molecular weight of 453.14 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid is sourced from PubChem (CID 50892425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).