[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C29H31ClN2O5S — CID 2416003

IUPAC[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)c1
InChIInChI=1S/C29H31ClN2O5S/c1-20-16-21(2)18-24(17-20)31-28(33)27(22-10-6-5-7-11-22)37-29(34)23-12-13-25(30)26(19-23)38(35,36)32-14-8-3-4-9-15-32/h5-7,10-13,16-19,27H,3-4,8-9,14-15H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyBHCGGDVBNYNITG-MHZLTWQESA-N
MW555.10 g/mol
LogP6.06
Rot. Bonds7

About [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2416003) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2416003
Molecular FormulaC29H31ClN2O5S
Molecular Weight555.10 g/mol
Exact Mass554.16
IUPAC Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)c1
InChIInChI=1S/C29H31ClN2O5S/c1-20-16-21(2)18-24(17-20)31-28(33)27(22-10-6-5-7-11-22)37-29(34)23-12-13-25(30)26(19-23)38(35,36)32-14-8-3-4-9-15-32/h5-7,10-13,16-19,27H,3-4,8-9,14-15H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyBHCGGDVBNYNITG-MHZLTWQESA-N
XLogP6.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate with MolForge

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46824272
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2416003) is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is BHCGGDVBNYNITG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-20-16-21(2)18-24(17-20)31-28(33)27(22-10-6-5-7-11-22)37-29(34)23-12-13-25(30)26(19-23)38(35,36)32-14-8-3-4-9-15-32/h5-7,10-13,16-19,27H,3-4,8-9,14-15H2,1-2H3,(H,31,33)/t27-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 555.10 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2416003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).