3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid

C19H16BrNO4S — CID 50893880

IUPAC3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
SMILESO=C(O)CCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4S/c20-15-8-10-16(11-9-15)26(24,25)21(13-12-19(22)23)18-7-3-5-14-4-1-2-6-17(14)18/h1-11H,12-13H2,(H,22,23)
InChIKeyIDMGBBZKQXOXHA-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.27
Rot. Bonds6

About 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid

3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid (PubChem CID 50893880) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
PubChem CID50893880
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
SMILESO=C(O)CCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4S/c20-15-8-10-16(11-9-15)26(24,25)21(13-12-19(22)23)18-7-3-5-14-4-1-2-6-17(14)18/h1-11H,12-13H2,(H,22,23)
InChIKeyIDMGBBZKQXOXHA-UHFFFAOYSA-N
XLogP4.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.27
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-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
CID 50895842
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
4-acetyl-N-ethyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3781251
N-naphthalen-1-yl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 3133074

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid?
The IUPAC name of 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid (CID 50893880) is 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid is O=C(O)CCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid?
The InChIKey is IDMGBBZKQXOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c20-15-8-10-16(11-9-15)26(24,25)21(13-12-19(22)23)18-7-3-5-14-4-1-2-6-17(14)18/h1-11H,12-13H2,(H,22,23).
What are the key properties of 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid?
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid has a molecular weight of 434.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid is sourced from PubChem (CID 50893880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).