[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate

C29H32N2O5S — CID 2497329

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H32N2O5S/c1-21-12-13-22(2)26(20-21)30-28(32)27(23-10-6-5-7-11-23)36-29(33)24-14-16-25(17-15-24)37(34,35)31-18-8-3-4-9-19-31/h5-7,10-17,20,27H,3-4,8-9,18-19H2,1-2H3,(H,30,32)/t27-/m0/s1
InChIKeySBANYVXMMBUXQF-MHZLTWQESA-N
MW520.65 g/mol
LogP5.40
Rot. Bonds7

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2497329) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2497329
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H32N2O5S/c1-21-12-13-22(2)26(20-21)30-28(32)27(23-10-6-5-7-11-23)36-29(33)24-14-16-25(17-15-24)37(34,35)31-18-8-3-4-9-19-31/h5-7,10-17,20,27H,3-4,8-9,18-19H2,1-2H3,(H,30,32)/t27-/m0/s1
InChIKeySBANYVXMMBUXQF-MHZLTWQESA-N
XLogP5.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675000
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55390054
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5218406
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2497329) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is SBANYVXMMBUXQF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-21-12-13-22(2)26(20-21)30-28(32)27(23-10-6-5-7-11-23)36-29(33)24-14-16-25(17-15-24)37(34,35)31-18-8-3-4-9-19-31/h5-7,10-17,20,27H,3-4,8-9,18-19H2,1-2H3,(H,30,32)/t27-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 520.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2497329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).