[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C21H23ClN2O6S — CID 16521191

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C21H23ClN2O6S/c1-14-9-15(2)11-16(10-14)23-20(25)13-30-21(26)18-12-17(3-4-19(18)22)31(27,28)24-5-7-29-8-6-24/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25)
InChIKeyPASBFCIMLYKWTQ-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.77
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521191) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16521191
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C21H23ClN2O6S/c1-14-9-15(2)11-16(10-14)23-20(25)13-30-21(26)18-12-17(3-4-19(18)22)31(27,28)24-5-7-29-8-6-24/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25)
InChIKeyPASBFCIMLYKWTQ-UHFFFAOYSA-N
XLogP2.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 4079305
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966286
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4637199
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55315344
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 16521191) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PASBFCIMLYKWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14-9-15(2)11-16(10-14)23-20(25)13-30-21(26)18-12-17(3-4-19(18)22)31(27,28)24-5-7-29-8-6-24/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 466.94 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).