4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid

C21H22N4O5S — CID 22174836

IUPAC4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)O)CC4)ccc32)cc1
InChIInChI=1S/C21H22N4O5S/c1-15(26)22-17-2-5-19(6-3-17)31(29,30)25-9-8-16-14-18(4-7-20(16)25)23-10-12-24(13-11-23)21(27)28/h2-9,14H,10-13H2,1H3,(H,22,26)(H,27,28)
InChIKeyUHDZKHCNUMOEBW-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.64
Rot. Bonds4

About 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid

4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid (PubChem CID 22174836) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid
PubChem CID22174836
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)O)CC4)ccc32)cc1
InChIInChI=1S/C21H22N4O5S/c1-15(26)22-17-2-5-19(6-3-17)31(29,30)25-9-8-16-14-18(4-7-20(16)25)23-10-12-24(13-11-23)21(27)28/h2-9,14H,10-13H2,1H3,(H,22,26)(H,27,28)
InChIKeyUHDZKHCNUMOEBW-UHFFFAOYSA-N
XLogP2.64
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-phenylphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 139997494
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 4690747
methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
N-(4-acetamidophenyl)-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111755
4-(1-methylindol-5-yl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 50744365
N-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
CID 53072053
N-(4-acetamidophenyl)-4-(3-chloro-4-fluorophenyl)piperazine-1-carboxamide
CID 113113323
3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155461978
4-[4-(phenylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 155045949

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid (CID 22174836) is 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid is CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)O)CC4)ccc32)cc1.
What is the InChIKey of 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is UHDZKHCNUMOEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15(26)22-17-2-5-19(6-3-17)31(29,30)25-9-8-16-14-18(4-7-20(16)25)23-10-12-24(13-11-23)21(27)28/h2-9,14H,10-13H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid?
4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22174836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).