6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid

C26H25Br2NO5S — CID 158954978

IUPAC6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2cccc(Br)c2)cc1.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C16H16BrNO4S.C10H9BrO/c1-12-5-7-15(8-6-12)23(21,22)18(10-9-16(19)20)14-4-2-3-13(17)11-14;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-8,11H,9-10H2,1H3,(H,19,20);4-6H,1-3H2
InChIKeyJLWVYQKABSKTCW-UHFFFAOYSA-N
MW623.36 g/mol
LogP6.40
Rot. Bonds6

About 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid

6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid (PubChem CID 158954978) has the molecular formula C26H25Br2NO5S and a molecular weight of 623.36 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid
PubChem CID158954978
Molecular FormulaC26H25Br2NO5S
Molecular Weight623.36 g/mol
Exact Mass620.98
IUPAC Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2cccc(Br)c2)cc1.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C16H16BrNO4S.C10H9BrO/c1-12-5-7-15(8-6-12)23(21,22)18(10-9-16(19)20)14-4-2-3-13(17)11-14;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-8,11H,9-10H2,1H3,(H,19,20);4-6H,1-3H2
InChIKeyJLWVYQKABSKTCW-UHFFFAOYSA-N
XLogP6.40
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.36
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid
CID 160523059
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[2-(N-methylanilino)ethyl]acetamide
CID 30214262
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
CID 51344103
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid (CID 158954978) is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2cccc(Br)c2)cc1.O=C1CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is JLWVYQKABSKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S.C10H9BrO/c1-12-5-7-15(8-6-12)23(21,22)18(10-9-16(19)20)14-4-2-3-13(17)11-14;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-8,11H,9-10H2,1H3,(H,19,20);4-6H,1-3H2.
What are the key properties of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 623.36 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 158954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).