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

C22H18ClN3O5S — CID 16825756

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H18ClN3O5S/c23-20-14-17(26(28)29)9-10-19(20)22(27)24-16-8-11-21-15(13-16)5-4-12-25(21)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyWZIICLPIIQBVHD-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.64
Rot. Bonds5

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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide (PubChem CID 16825756) 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-6-yl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
PubChem CID16825756
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H18ClN3O5S/c23-20-14-17(26(28)29)9-10-19(20)22(27)24-16-8-11-21-15(13-16)5-4-12-25(21)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyWZIICLPIIQBVHD-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'}

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 16825757
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
CID 16825779
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]naphthalene-1-carboxamide
CID 16834808
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chloro-2,2-dimethylpropanamide
CID 7657700
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide (CID 16825756) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide is O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide?
The InChIKey is WZIICLPIIQBVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-20-14-17(26(28)29)9-10-19(20)22(27)24-16-8-11-21-15(13-16)5-4-12-25(21)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-6-yl]-2-chloro-4-nitrobenzamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-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-6-yl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 16825756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).