(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

C26H28BrNOS — CID 40823312

IUPAC(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C26H28BrNOS/c1-26(2,3)20-12-8-19(9-13-20)25(29)17-24(18-10-14-23(30-4)15-11-18)28-22-7-5-6-21(27)16-22/h5-16,24,28H,17H2,1-4H3/t24-/m1/s1
InChIKeyAAUGNXNWZWVJKX-XMMPIXPASA-N
MW482.49 g/mol
LogP7.89
Rot. Bonds7

About (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 40823312) has the molecular formula C26H28BrNOS and a molecular weight of 482.49 g/mol. Its IUPAC name is (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
PubChem CID40823312
Molecular FormulaC26H28BrNOS
Molecular Weight482.49 g/mol
Exact Mass481.11
IUPAC Name(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C26H28BrNOS/c1-26(2,3)20-12-8-19(9-13-20)25(29)17-24(18-10-14-23(30-4)15-11-18)28-22-7-5-6-21(27)16-22/h5-16,24,28H,17H2,1-4H3/t24-/m1/s1
InChIKeyAAUGNXNWZWVJKX-XMMPIXPASA-N
XLogP7.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 5302265
(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 39368809
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (CID 40823312) is (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Br)c2)cc1.
What is the InChIKey of (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is AAUGNXNWZWVJKX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28BrNOS/c1-26(2,3)20-12-8-19(9-13-20)25(29)17-24(18-10-14-23(30-4)15-11-18)28-22-7-5-6-21(27)16-22/h5-16,24,28H,17H2,1-4H3/t24-/m1/s1.
What are the key properties of (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 482.49 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 40823312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).