2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide

C23H20ClN3O5S — CID 16825757

IUPAC2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-15-4-8-19(9-5-15)33(31,32)26-12-2-3-16-13-17(6-11-22(16)26)25-23(28)20-14-18(27(29)30)7-10-21(20)24/h4-11,13-14H,2-3,12H2,1H3,(H,25,28)
InChIKeyLTNNLTYERFWLDT-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.95
Rot. Bonds5

About 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide

2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide (PubChem CID 16825757) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
PubChem CID16825757
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-15-4-8-19(9-5-15)33(31,32)26-12-2-3-16-13-17(6-11-22(16)26)25-23(28)20-14-18(27(29)30)7-10-21(20)24/h4-11,13-14H,2-3,12H2,1H3,(H,25,28)
InChIKeyLTNNLTYERFWLDT-UHFFFAOYSA-N
XLogP4.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
CID 16825756
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
3,4-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16825758
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 176884634
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333
2,5-dichloro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16834941
2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
CID 86818262

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide (CID 16825757) is 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide is Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?
The InChIKey is LTNNLTYERFWLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-15-4-8-19(9-5-15)33(31,32)26-12-2-3-16-13-17(6-11-22(16)26)25-23(28)20-14-18(27(29)30)7-10-21(20)24/h4-11,13-14H,2-3,12H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide has a molecular weight of 485.95 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide is sourced from PubChem (CID 16825757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).