[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate

C21H27N3O7S2 — CID 16542330

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H27N3O7S2/c1-14-8-10-17(32(27,28)23(3)4)12-18(14)21(26)31-13-20(25)22-16-9-7-15(2)19(11-16)33(29,30)24(5)6/h7-12H,13H2,1-6H3,(H,22,25)
InChIKeySIGGKRLJWAXXQW-UHFFFAOYSA-N
MW497.60 g/mol
LogP1.60
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate (PubChem CID 16542330) has the molecular formula C21H27N3O7S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
PubChem CID16542330
Molecular FormulaC21H27N3O7S2
Molecular Weight497.60 g/mol
Exact Mass497.13
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H27N3O7S2/c1-14-8-10-17(32(27,28)23(3)4)12-18(14)21(26)31-13-20(25)22-16-9-7-15(2)19(11-16)33(29,30)24(5)6/h7-12H,13H2,1-6H3,(H,22,25)
InChIKeySIGGKRLJWAXXQW-UHFFFAOYSA-N
XLogP1.60
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208336
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
CID 16543286
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039851

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate (CID 16542330) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The InChIKey is SIGGKRLJWAXXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S2/c1-14-8-10-17(32(27,28)23(3)4)12-18(14)21(26)31-13-20(25)22-16-9-7-15(2)19(11-16)33(29,30)24(5)6/h7-12H,13H2,1-6H3,(H,22,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate has a molecular weight of 497.60 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 16542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).