4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

C11H15N3O5S — CID 29034568

IUPAC4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1
InChIInChI=1S/C11H15N3O5S/c1-8(15)13-2-4-14(5-3-13)20(18,19)9-6-10(11(16)17)12-7-9/h6-7,12H,2-5H2,1H3,(H,16,17)
InChIKeyQQOFVTQTIISGIP-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.43
Rot. Bonds3

About 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 29034568) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID29034568
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1
InChIInChI=1S/C11H15N3O5S/c1-8(15)13-2-4-14(5-3-13)20(18,19)9-6-10(11(16)17)12-7-9/h6-7,12H,2-5H2,1H3,(H,16,17)
InChIKeyQQOFVTQTIISGIP-UHFFFAOYSA-N
XLogP-0.43
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054
4-(4-methylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carbohydrazide
CID 16780082
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
CID 63168236
[4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006724
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
4-(2-ethylmorpholin-4-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43562582
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 63014472
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 114395612
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (CID 29034568) is 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is QQOFVTQTIISGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-8(15)13-2-4-14(5-3-13)20(18,19)9-6-10(11(16)17)12-7-9/h6-7,12H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 29034568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).