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

C22H18ClN3O5S — CID 16825795

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O5S/c23-16-9-11-20(26(28)29)19(13-16)22(27)24-17-10-8-15-5-4-12-25(21(15)14-17)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyCVXJLJVXQHFWGQ-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.64
Rot. Bonds5

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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide (PubChem CID 16825795) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
PubChem CID16825795
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O5S/c23-16-9-11-20(26(28)29)19(13-16)22(27)24-17-10-8-15-5-4-12-25(21(15)14-17)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyCVXJLJVXQHFWGQ-UHFFFAOYSA-N
XLogP4.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.64
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'}

Analyze N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16835054
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methylbenzamide
CID 7517742
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-6-yl]-2-chloro-4-nitrobenzamide
CID 16825756
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide (CID 16825795) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide?
The InChIKey is CVXJLJVXQHFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-16-9-11-20(26(28)29)19(13-16)22(27)24-17-10-8-15-5-4-12-25(21(15)14-17)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27).
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide has a molecular weight of 471.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 16825795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).