(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one

C22H26BrNOS — CID 42628571

IUPAC(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
SMILESC[C@H]1CCC(=O)N(C(CSc2ccc(Br)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(14-13-17)20(15-18-5-3-2-4-6-18)16-26-21-10-8-19(23)9-11-21/h2-6,8-11,17,20H,7,12-16H2,1H3/t17-,20?/m0/s1
InChIKeyGDWADZXNVFGCRH-DIMJTDRSSA-N
MW432.43 g/mol
LogP5.80
Rot. Bonds6

About (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one

(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one (PubChem CID 42628571) has the molecular formula C22H26BrNOS and a molecular weight of 432.43 g/mol. Its IUPAC name is (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
PubChem CID42628571
Molecular FormulaC22H26BrNOS
Molecular Weight432.43 g/mol
Exact Mass431.09
IUPAC Name(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
SMILESC[C@H]1CCC(=O)N(C(CSc2ccc(Br)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(14-13-17)20(15-18-5-3-2-4-6-18)16-26-21-10-8-19(23)9-11-21/h2-6,8-11,17,20H,7,12-16H2,1H3/t17-,20?/m0/s1
InChIKeyGDWADZXNVFGCRH-DIMJTDRSSA-N
XLogP5.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The IUPAC name of (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one (CID 42628571) is (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one.
What is the SMILES notation for (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The canonical SMILES for (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one is C[C@H]1CCC(=O)N(C(CSc2ccc(Br)cc2)Cc2ccccc2)CC1.
What is the InChIKey of (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
The InChIKey is GDWADZXNVFGCRH-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(14-13-17)20(15-18-5-3-2-4-6-18)16-26-21-10-8-19(23)9-11-21/h2-6,8-11,17,20H,7,12-16H2,1H3/t17-,20?/m0/s1.
What are the key properties of (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one?
(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one has a molecular weight of 432.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one is sourced from PubChem (CID 42628571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).