5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide

C17H16ClN3O5S — CID 7517828

IUPAC5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc21
InChIInChI=1S/C17H16ClN3O5S/c1-27(25,26)20-8-2-3-11-4-6-13(10-16(11)20)19-17(22)14-9-12(18)5-7-15(14)21(23)24/h4-7,9-10H,2-3,8H2,1H3,(H,19,22)
InChIKeyNRDJBDTWQDYDNE-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide

5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide (PubChem CID 7517828) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
PubChem CID7517828
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc21
InChIInChI=1S/C17H16ClN3O5S/c1-27(25,26)20-8-2-3-11-4-6-13(10-16(11)20)19-17(22)14-9-12(18)5-7-15(14)21(23)24/h4-7,9-10H,2-3,8H2,1H3,(H,19,22)
InChIKeyNRDJBDTWQDYDNE-UHFFFAOYSA-N
XLogP3.21
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.21
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-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16835054
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110
1-(5-chloro-2-methoxyphenyl)-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372695
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
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
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)furan-2-carboxamide
CID 7517878
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 16835304

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide (CID 7517828) is 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide is CS(=O)(=O)N1CCCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc21.
What is the InChIKey of 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide?
The InChIKey is NRDJBDTWQDYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c1-27(25,26)20-8-2-3-11-4-6-13(10-16(11)20)19-17(22)14-9-12(18)5-7-15(14)21(23)24/h4-7,9-10H,2-3,8H2,1H3,(H,19,22).
What are the key properties of 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide?
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide has a molecular weight of 409.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide is sourced from PubChem (CID 7517828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).