N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

C23H28N4O3S — CID 57399091

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C23H28N4O3S/c1-30-21-10-3-2-9-20(21)27-17-15-26(16-18-27)14-6-13-25-31(28,29)22-11-4-7-19-8-5-12-24-23(19)22/h2-5,7-12,25H,6,13-18H2,1H3
InChIKeyNXZKZLXMMCDKMO-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.73
Rot. Bonds8

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (PubChem CID 57399091) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
PubChem CID57399091
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C23H28N4O3S/c1-30-21-10-3-2-9-20(21)27-17-15-26(16-18-27)14-6-13-25-31(28,29)22-11-4-7-19-8-5-12-24-23(19)22/h2-5,7-12,25H,6,13-18H2,1H3
InChIKeyNXZKZLXMMCDKMO-UHFFFAOYSA-N
XLogP2.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (CID 57399091) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The InChIKey is NXZKZLXMMCDKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-30-21-10-3-2-9-20(21)27-17-15-26(16-18-27)14-6-13-25-31(28,29)22-11-4-7-19-8-5-12-24-23(19)22/h2-5,7-12,25H,6,13-18H2,1H3.
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57399091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).