[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C22H25N3O6S — CID 5026554

IUPAC[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O6S/c1-25(2)32(28,29)16-9-10-20(30-3)19(12-16)24-21(26)14-31-22(27)11-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,9-10,12-13,23H,8,11,14H2,1-3H3,(H,24,26)
InChIKeyLIPUDBOKRNRZQY-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.54
Rot. Bonds9

About [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 5026554) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID5026554
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O6S/c1-25(2)32(28,29)16-9-10-20(30-3)19(12-16)24-21(26)14-31-22(27)11-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,9-10,12-13,23H,8,11,14H2,1-3H3,(H,24,26)
InChIKeyLIPUDBOKRNRZQY-UHFFFAOYSA-N
XLogP2.54
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(1H-indol-3-yl)propanamide
CID 5213116
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016765
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489147
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4792679
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958497
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 4234348
N-(5-acetamido-2-methoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 42091850
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 55463952
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 42976920
3-(2,5-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 38016036
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7670665

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 5026554) is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is LIPUDBOKRNRZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-25(2)32(28,29)16-9-10-20(30-3)19(12-16)24-21(26)14-31-22(27)11-8-15-13-23-18-7-5-4-6-17(15)18/h4-7,9-10,12-13,23H,8,11,14H2,1-3H3,(H,24,26).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 459.52 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).