[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C20H20ClN3O8S — CID 5021735

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20ClN3O8S/c1-13-2-3-14(10-18(13)33(29,30)23-6-8-31-9-7-23)22-19(25)12-32-20(26)16-11-15(24(27)28)4-5-17(16)21/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyYATMZYLNSGIZHU-UHFFFAOYSA-N
MW497.91 g/mol
LogP2.37
Rot. Bonds7

About [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 5021735) has the molecular formula C20H20ClN3O8S and a molecular weight of 497.91 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID5021735
Molecular FormulaC20H20ClN3O8S
Molecular Weight497.91 g/mol
Exact Mass497.07
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20ClN3O8S/c1-13-2-3-14(10-18(13)33(29,30)23-6-8-31-9-7-23)22-19(25)12-32-20(26)16-11-15(24(27)28)4-5-17(16)21/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyYATMZYLNSGIZHU-UHFFFAOYSA-N
XLogP2.37
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42962828
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55645993
[2-(4-methoxy-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42963866
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522358
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 5021735) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is YATMZYLNSGIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O8S/c1-13-2-3-14(10-18(13)33(29,30)23-6-8-31-9-7-23)22-19(25)12-32-20(26)16-11-15(24(27)28)4-5-17(16)21/h2-5,10-11H,6-9,12H2,1H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 497.91 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 5021735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).