[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C23H30N2O7S — CID 16501429

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H30N2O7S/c1-16(2)12-13-31-20-11-6-17(14-21(20)30-5)23(27)32-15-22(26)24-18-7-9-19(10-8-18)33(28,29)25(3)4/h6-11,14,16H,12-13,15H2,1-5H3,(H,24,26)
InChIKeyYLKMBPCXFGMINK-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.17
Rot. Bonds11

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501429) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501429
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H30N2O7S/c1-16(2)12-13-31-20-11-6-17(14-21(20)30-5)23(27)32-15-22(26)24-18-7-9-19(10-8-18)33(28,29)25(3)4/h6-11,14,16H,12-13,15H2,1-5H3,(H,24,26)
InChIKeyYLKMBPCXFGMINK-UHFFFAOYSA-N
XLogP3.17
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42965162
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501296
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501417
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501429) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCCC(C)C.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is YLKMBPCXFGMINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-16(2)12-13-31-20-11-6-17(14-21(20)30-5)23(27)32-15-22(26)24-18-7-9-19(10-8-18)33(28,29)25(3)4/h6-11,14,16H,12-13,15H2,1-5H3,(H,24,26).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 478.57 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).