[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C20H29N3O6S — CID 3555555

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESCc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H29N3O6S/c1-14-9-10-16(11-17(14)30(27,28)23(2)3)22-18(24)13-29-19(25)12-21-20(26)15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyNRGZKAXAPVPRFR-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.42
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 3555555) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID3555555
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESCc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H29N3O6S/c1-14-9-10-16(11-17(14)30(27,28)23(2)3)22-18(24)13-29-19(25)12-21-20(26)15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyNRGZKAXAPVPRFR-UHFFFAOYSA-N
XLogP1.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 3555555) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is NRGZKAXAPVPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-14-9-10-16(11-17(14)30(27,28)23(2)3)22-18(24)13-29-19(25)12-21-20(26)15-7-5-4-6-8-15/h9-11,15H,4-8,12-13H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 439.53 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 3555555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).