5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol

C14H15ClN4O5S — CID 166150244

IUPAC5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol
SMILESCS(=O)(=O)N1CCN(c2ccnc3c(O)c([N+](=O)[O-])cc(Cl)c23)CC1
InChIInChI=1S/C14H15ClN4O5S/c1-25(23,24)18-6-4-17(5-7-18)10-2-3-16-13-12(10)9(15)8-11(14(13)20)19(21)22/h2-3,8,20H,4-7H2,1H3
InChIKeyVONYTCQAEVCHIJ-UHFFFAOYSA-N
MW386.82 g/mol
LogP1.58
Rot. Bonds3

About 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol

5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol (PubChem CID 166150244) has the molecular formula C14H15ClN4O5S and a molecular weight of 386.82 g/mol. Its IUPAC name is 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol.

Molecular Properties

Compound Name5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol
PubChem CID166150244
Molecular FormulaC14H15ClN4O5S
Molecular Weight386.82 g/mol
Exact Mass386.05
IUPAC Name5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol
SMILESCS(=O)(=O)N1CCN(c2ccnc3c(O)c([N+](=O)[O-])cc(Cl)c23)CC1
InChIInChI=1S/C14H15ClN4O5S/c1-25(23,24)18-6-4-17(5-7-18)10-2-3-16-13-12(10)9(15)8-11(14(13)20)19(21)22/h2-3,8,20H,4-7H2,1H3
InChIKeyVONYTCQAEVCHIJ-UHFFFAOYSA-N
XLogP1.58
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 51.58
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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Related Compounds

1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
4-morpholin-4-yl-7-nitroquinolin-8-ol
CID 166150251
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
5-chloro-2-deuterio-7-nitroquinolin-8-ol
CID 170982612
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 58425667
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol?
The IUPAC name of 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol (CID 166150244) is 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol.
What is the SMILES notation for 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol?
The canonical SMILES for 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol is CS(=O)(=O)N1CCN(c2ccnc3c(O)c([N+](=O)[O-])cc(Cl)c23)CC1.
What is the InChIKey of 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol?
The InChIKey is VONYTCQAEVCHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O5S/c1-25(23,24)18-6-4-17(5-7-18)10-2-3-16-13-12(10)9(15)8-11(14(13)20)19(21)22/h2-3,8,20H,4-7H2,1H3.
What are the key properties of 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol?
5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol has a molecular weight of 386.82 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol is sourced from PubChem (CID 166150244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).