[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

C21H23N3O5S — CID 42900597

IUPAC[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H23N3O5S/c1-14(29-20(25)11-15-13-22-19-10-5-4-9-18(15)19)21(26)23-16-7-6-8-17(12-16)30(27,28)24(2)3/h4-10,12-14,22H,11H2,1-3H3,(H,23,26)
InChIKeyZIQMIXHILBIIAU-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.53
Rot. Bonds7

About [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 42900597) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
PubChem CID42900597
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H23N3O5S/c1-14(29-20(25)11-15-13-22-19-10-5-4-9-18(15)19)21(26)23-16-7-6-8-17(12-16)30(27,28)24(2)3/h4-10,12-14,22H,11H2,1-3H3,(H,23,26)
InChIKeyZIQMIXHILBIIAU-UHFFFAOYSA-N
XLogP2.53
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (CID 42900597) is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is ZIQMIXHILBIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14(29-20(25)11-15-13-22-19-10-5-4-9-18(15)19)21(26)23-16-7-6-8-17(12-16)30(27,28)24(2)3/h4-10,12-14,22H,11H2,1-3H3,(H,23,26).
What are the key properties of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 429.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 42900597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).