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

C20H21N5O4S — CID 50997273

IUPACN-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C20H21N5O4S/c1-23-8-10-24(11-9-23)16-13-18-19(21-14-16)6-3-7-20(18)22-30(28,29)17-5-2-4-15(12-17)25(26)27/h2-7,12-14,22H,8-11H2,1H3
InChIKeyZVKVRFNKYPCBCE-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.70
Rot. Bonds5

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

N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide (PubChem CID 50997273) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
PubChem CID50997273
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C20H21N5O4S/c1-23-8-10-24(11-9-23)16-13-18-19(21-14-16)6-3-7-20(18)22-30(28,29)17-5-2-4-15(12-17)25(26)27/h2-7,12-14,22H,8-11H2,1H3
InChIKeyZVKVRFNKYPCBCE-UHFFFAOYSA-N
XLogP2.70
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.70
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-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide (CID 50997273) is N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide is CN1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
The InChIKey is ZVKVRFNKYPCBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-23-8-10-24(11-9-23)16-13-18-19(21-14-16)6-3-7-20(18)22-30(28,29)17-5-2-4-15(12-17)25(26)27/h2-7,12-14,22H,8-11H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide?
N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 50997273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).