3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide

C20H20N6O6S — CID 55975384

IUPAC3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O6S/c27-18(13-23-20(28)14-3-1-4-15(11-14)26(29)30)24-7-9-25(10-8-24)33(31,32)17-12-22-19-16(17)5-2-6-21-19/h1-6,11-12H,7-10,13H2,(H,21,22)(H,23,28)
InChIKeyQEKCXGQAPHXTIE-UHFFFAOYSA-N
MW472.48 g/mol
LogP0.73
Rot. Bonds6

About 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide

3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 55975384) has the molecular formula C20H20N6O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
PubChem CID55975384
Molecular FormulaC20H20N6O6S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O6S/c27-18(13-23-20(28)14-3-1-4-15(11-14)26(29)30)24-7-9-25(10-8-24)33(31,32)17-12-22-19-16(17)5-2-6-21-19/h1-6,11-12H,7-10,13H2,(H,21,22)(H,23,28)
InChIKeyQEKCXGQAPHXTIE-UHFFFAOYSA-N
XLogP0.73
TPSA158.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 133271623
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55973710
4-methyl-2-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 55973852
3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974769
3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 27809919
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 55974361
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
CID 55682830

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide (CID 55975384) is 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is QEKCXGQAPHXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6S/c27-18(13-23-20(28)14-3-1-4-15(11-14)26(29)30)24-7-9-25(10-8-24)33(31,32)17-12-22-19-16(17)5-2-6-21-19/h1-6,11-12H,7-10,13H2,(H,21,22)(H,23,28).
What are the key properties of 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 472.48 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 55975384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).