4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride

C15H12Cl2N2O4S — CID 141060965

IUPAC4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1N1CCCc2ccccc21
InChIInChI=1S/C15H12Cl2N2O4S/c16-11-7-8-13(24(17,22)23)15(14(11)19(20)21)18-9-3-5-10-4-1-2-6-12(10)18/h1-2,4,6-8H,3,5,9H2
InChIKeyMSVMSJARTIGCII-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.26
Rot. Bonds3

About 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride

4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride (PubChem CID 141060965) has the molecular formula C15H12Cl2N2O4S and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride
PubChem CID141060965
Molecular FormulaC15H12Cl2N2O4S
Molecular Weight387.24 g/mol
Exact Mass385.99
IUPAC Name4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1N1CCCc2ccccc21
InChIInChI=1S/C15H12Cl2N2O4S/c16-11-7-8-13(24(17,22)23)15(14(11)19(20)21)18-9-3-5-10-4-1-2-6-12(10)18/h1-2,4,6-8H,3,5,9H2
InChIKeyMSVMSJARTIGCII-UHFFFAOYSA-N
XLogP4.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
4-(3,4-dihydro-2H-quinolin-1-yl)-3-nitro-1-phenylquinolin-2-one
CID 23473432
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613
1-(3-chloro-2-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 104839024
6-methyl-1-(2-nitrophenyl)-3,4-dihydro-2H-quinoline
CID 21297656
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
CID 23120438
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 16553326
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22531515

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride (CID 141060965) is 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)Cl)c1N1CCCc2ccccc21.
What is the InChIKey of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is MSVMSJARTIGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4S/c16-11-7-8-13(24(17,22)23)15(14(11)19(20)21)18-9-3-5-10-4-1-2-6-12(10)18/h1-2,4,6-8H,3,5,9H2.
What are the key properties of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride?
4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 387.24 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 141060965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).