[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C20H28N2O6S — CID 21175132

IUPAC[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H28N2O6S/c1-22(2)29(25,26)18-11-16(6-7-17(18)27-3)21-19(23)12-28-20(24)10-15-9-13-4-5-14(15)8-13/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,21,23)/t13-,14-,15-/m1/s1
InChIKeyVHEGONSXHIXSLI-RBSFLKMASA-N
MW424.52 g/mol
LogP2.25
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21175132) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21175132
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H28N2O6S/c1-22(2)29(25,26)18-11-16(6-7-17(18)27-3)21-19(23)12-28-20(24)10-15-9-13-4-5-14(15)8-13/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,21,23)/t13-,14-,15-/m1/s1
InChIKeyVHEGONSXHIXSLI-RBSFLKMASA-N
XLogP2.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 21175502
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937970
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558224
cis-[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230598
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916621
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923720
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21175132) is [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is COc1ccc(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is VHEGONSXHIXSLI-RBSFLKMASA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-22(2)29(25,26)18-11-16(6-7-17(18)27-3)21-19(23)12-28-20(24)10-15-9-13-4-5-14(15)8-13/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,21,23)/t13-,14-,15-/m1/s1.
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 424.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21175132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).