3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline

C20H21N5O4S — CID 56571343

IUPAC3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)cccc2c1
InChIInChI=1S/C20H21N5O4S/c1-14-10-16-4-3-5-18(19(16)21-12-14)30(28,29)24-8-6-23(7-9-24)20-15(2)11-17(13-22-20)25(26)27/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKAIWTBUGTSEVBH-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline

3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline (PubChem CID 56571343) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline
PubChem CID56571343
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)cccc2c1
InChIInChI=1S/C20H21N5O4S/c1-14-10-16-4-3-5-18(19(16)21-12-14)30(28,29)24-8-6-23(7-9-24)20-15(2)11-17(13-22-20)25(26)27/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKAIWTBUGTSEVBH-UHFFFAOYSA-N
XLogP2.67
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
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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Related Compounds

5-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 133351886
1-(3-methyl-5-nitro-2-pyridinyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 56570908
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline
CID 34157363
[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]methanol
CID 110892063
3-methyl-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonylquinoline
CID 30598898
3-methyl-8-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylquinoline;hydrochloride
CID 120714217
2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 51119868
N-methyl-1-[(3R)-1-(3-methylquinolin-8-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 124684923
(2,3-dichlorophenyl)-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methanone
CID 39276994
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline (CID 56571343) is 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline is Cc1cnc2c(S(=O)(=O)N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)cccc2c1.
What is the InChIKey of 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline?
The InChIKey is KAIWTBUGTSEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-14-10-16-4-3-5-18(19(16)21-12-14)30(28,29)24-8-6-23(7-9-24)20-15(2)11-17(13-22-20)25(26)27/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline?
3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline has a molecular weight of 427.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 56571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).