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

C21H23N3O10S2 — CID 4020245

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O10S2/c1-14-3-5-16(36(31,32)23-7-9-33-10-8-23)12-17(14)22-20(25)13-34-21(26)15-4-6-19(35(2,29)30)18(11-15)24(27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyUHUSRQBFTNYRDU-UHFFFAOYSA-N
MW541.56 g/mol
LogP1.12
Rot. Bonds8

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

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 4020245) has the molecular formula C21H23N3O10S2 and a molecular weight of 541.56 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID4020245
Molecular FormulaC21H23N3O10S2
Molecular Weight541.56 g/mol
Exact Mass541.08
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O10S2/c1-14-3-5-16(36(31,32)23-7-9-33-10-8-23)12-17(14)22-20(25)13-34-21(26)15-4-6-19(35(2,29)30)18(11-15)24(27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyUHUSRQBFTNYRDU-UHFFFAOYSA-N
XLogP1.12
TPSA179.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4664802
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 5223315
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3421483
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760061
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 3445466
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5213176
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3259805

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 4020245) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is UHUSRQBFTNYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O10S2/c1-14-3-5-16(36(31,32)23-7-9-33-10-8-23)12-17(14)22-20(25)13-34-21(26)15-4-6-19(35(2,29)30)18(11-15)24(27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 541.56 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 4020245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).