8-(3-chloropropylsulfonyl)-5-nitroquinoline

C12H11ClN2O4S — CID 66126138

IUPAC8-(3-chloropropylsulfonyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCCCl)c2ncccc12
InChIInChI=1S/C12H11ClN2O4S/c13-6-2-8-20(18,19)11-5-4-10(15(16)17)9-3-1-7-14-12(9)11/h1,3-5,7H,2,6,8H2
InChIKeySQBWDVGFFJHUHZ-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.55
Rot. Bonds5

About 8-(3-chloropropylsulfonyl)-5-nitroquinoline

8-(3-chloropropylsulfonyl)-5-nitroquinoline (PubChem CID 66126138) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 8-(3-chloropropylsulfonyl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(3-chloropropylsulfonyl)-5-nitroquinoline
PubChem CID66126138
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name8-(3-chloropropylsulfonyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCCCl)c2ncccc12
InChIInChI=1S/C12H11ClN2O4S/c13-6-2-8-20(18,19)11-5-4-10(15(16)17)9-3-1-7-14-12(9)11/h1,3-5,7H,2,6,8H2
InChIKeySQBWDVGFFJHUHZ-UHFFFAOYSA-N
XLogP2.55
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120706702
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120708645
4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
CID 66127438
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(1-aminohexan-2-yl)-5-nitroquinoline-8-sulfonamide
CID 120712483
N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide
CID 122142980
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
5-nitroquinoline-8-carboxylic acid
CID 15405331
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120712188
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloropropylsulfonyl)-5-nitroquinoline?
The IUPAC name of 8-(3-chloropropylsulfonyl)-5-nitroquinoline (CID 66126138) is 8-(3-chloropropylsulfonyl)-5-nitroquinoline.
What is the SMILES notation for 8-(3-chloropropylsulfonyl)-5-nitroquinoline?
The canonical SMILES for 8-(3-chloropropylsulfonyl)-5-nitroquinoline is O=[N+]([O-])c1ccc(S(=O)(=O)CCCCl)c2ncccc12.
What is the InChIKey of 8-(3-chloropropylsulfonyl)-5-nitroquinoline?
The InChIKey is SQBWDVGFFJHUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-6-2-8-20(18,19)11-5-4-10(15(16)17)9-3-1-7-14-12(9)11/h1,3-5,7H,2,6,8H2.
What are the key properties of 8-(3-chloropropylsulfonyl)-5-nitroquinoline?
8-(3-chloropropylsulfonyl)-5-nitroquinoline has a molecular weight of 314.75 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloropropylsulfonyl)-5-nitroquinoline is sourced from PubChem (CID 66126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).