N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide

C21H21N5O5S — CID 50997272

IUPACN-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H21N5O5S/c1-15(27)24-8-10-25(11-9-24)17-13-19-20(22-14-17)6-3-7-21(19)23-32(30,31)18-5-2-4-16(12-18)26(28)29/h2-7,12-14,23H,8-11H2,1H3
InChIKeyHGZZWWVTRBJNMP-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.61
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide

N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide (PubChem CID 50997272) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
PubChem CID50997272
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H21N5O5S/c1-15(27)24-8-10-25(11-9-24)17-13-19-20(22-14-17)6-3-7-21(19)23-32(30,31)18-5-2-4-16(12-18)26(28)29/h2-7,12-14,23H,8-11H2,1H3
InChIKeyHGZZWWVTRBJNMP-UHFFFAOYSA-N
XLogP2.61
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide (CID 50997272) is N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide is CC(=O)N1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The InChIKey is HGZZWWVTRBJNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-15(27)24-8-10-25(11-9-24)17-13-19-20(22-14-17)6-3-7-21(19)23-32(30,31)18-5-2-4-16(12-18)26(28)29/h2-7,12-14,23H,8-11H2,1H3.
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 50997272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).