N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide

C22H25N5O4S — CID 5309285

IUPACN,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C
InChIInChI=1S/C22H25N5O4S/c1-24(2)32(30,31)16-7-8-19-17(14-16)21(28)18(15-25(19)3)22(29)27-12-10-26(11-13-27)20-6-4-5-9-23-20/h4-9,14-15H,10-13H2,1-3H3
InChIKeyDEGLPOXLIHMSOK-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.15
Rot. Bonds4

About N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide

N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide (PubChem CID 5309285) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide
PubChem CID5309285
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C
InChIInChI=1S/C22H25N5O4S/c1-24(2)32(30,31)16-7-8-19-17(14-16)21(28)18(15-25(19)3)22(29)27-12-10-26(11-13-27)20-6-4-5-9-23-20/h4-9,14-15H,10-13H2,1-3H3
InChIKeyDEGLPOXLIHMSOK-UHFFFAOYSA-N
XLogP1.15
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide?
The IUPAC name of N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide (CID 5309285) is N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide.
What is the SMILES notation for N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide?
The canonical SMILES for N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C.
What is the InChIKey of N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide?
The InChIKey is DEGLPOXLIHMSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-24(2)32(30,31)16-7-8-19-17(14-16)21(28)18(15-25(19)3)22(29)27-12-10-26(11-13-27)20-6-4-5-9-23-20/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide?
N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide has a molecular weight of 455.54 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinoline-6-sulfonamide is sourced from PubChem (CID 5309285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).