[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C27H26Cl2N2O6S — CID 4841741

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C27H26Cl2N2O6S/c1-17-8-9-18(2)23(14-17)30-26(32)25(19-6-4-3-5-7-19)37-27(33)20-15-24(22(29)16-21(20)28)38(34,35)31-10-12-36-13-11-31/h3-9,14-16,25H,10-13H2,1-2H3,(H,30,32)
InChIKeyASUCGUBYNHXKBA-UHFFFAOYSA-N
MW577.49 g/mol
LogP5.17
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4841741) has the molecular formula C27H26Cl2N2O6S and a molecular weight of 577.49 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4841741
Molecular FormulaC27H26Cl2N2O6S
Molecular Weight577.49 g/mol
Exact Mass576.09
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C27H26Cl2N2O6S/c1-17-8-9-18(2)23(14-17)30-26(32)25(19-6-4-3-5-7-19)37-27(33)20-15-24(22(29)16-21(20)28)38(34,35)31-10-12-36-13-11-31/h3-9,14-16,25H,10-13H2,1-2H3,(H,30,32)
InChIKeyASUCGUBYNHXKBA-UHFFFAOYSA-N
XLogP5.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 43004454
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
CID 42963369
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527062
[2-[benzhydryl(methyl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2119505
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 40789747
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-propan-2-ylbenzamide
CID 2994997

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 4841741) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ASUCGUBYNHXKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O6S/c1-17-8-9-18(2)23(14-17)30-26(32)25(19-6-4-3-5-7-19)37-27(33)20-15-24(22(29)16-21(20)28)38(34,35)31-10-12-36-13-11-31/h3-9,14-16,25H,10-13H2,1-2H3,(H,30,32).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 577.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4841741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).