[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate

C22H25N3O5S — CID 42920800

IUPAC[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H25N3O5S/c1-13-10-11-16(31(28,29)25(4)5)12-19(13)24-21(26)15(3)30-22(27)20-14(2)23-18-9-7-6-8-17(18)20/h6-12,15,23H,1-5H3,(H,24,26)
InChIKeyFPIAPCNZDYMEQK-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.22
Rot. Bonds6

About [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate

[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate (PubChem CID 42920800) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
PubChem CID42920800
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H25N3O5S/c1-13-10-11-16(31(28,29)25(4)5)12-19(13)24-21(26)15(3)30-22(27)20-14(2)23-18-9-7-6-8-17(18)20/h6-12,15,23H,1-5H3,(H,24,26)
InChIKeyFPIAPCNZDYMEQK-UHFFFAOYSA-N
XLogP3.22
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 35192808
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 35192804
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 43034077
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 16523214
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 16531533
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 5017132
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528277
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate (CID 42920800) is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The InChIKey is FPIAPCNZDYMEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-13-10-11-16(31(28,29)25(4)5)12-19(13)24-21(26)15(3)30-22(27)20-14(2)23-18-9-7-6-8-17(18)20/h6-12,15,23H,1-5H3,(H,24,26).
What are the key properties of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 42920800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).