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

C21H19N3O6S2 — CID 16825779

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O6S2/c25-24(26)18-7-4-10-20(15-18)31(27,28)22-17-11-12-21-16(14-17)6-5-13-23(21)32(29,30)19-8-2-1-3-9-19/h1-4,7-12,14-15,22H,5-6,13H2
InChIKeyINFTYRIFMIJQPF-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.54
Rot. Bonds6

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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide (PubChem CID 16825779) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
PubChem CID16825779
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O6S2/c25-24(26)18-7-4-10-20(15-18)31(27,28)22-17-11-12-21-16(14-17)6-5-13-23(21)32(29,30)19-8-2-1-3-9-19/h1-4,7-12,14-15,22H,5-6,13H2
InChIKeyINFTYRIFMIJQPF-UHFFFAOYSA-N
XLogP3.54
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
4-methoxy-N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 27443628
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methoxyethanesulfonamide
CID 7498951
3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
4-methoxy-3-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955843
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
4-ethyl-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 27368912
3-chloro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27546036

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide (CID 16825779) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide?
The InChIKey is INFTYRIFMIJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c25-24(26)18-7-4-10-20(15-18)31(27,28)22-17-11-12-21-16(14-17)6-5-13-23(21)32(29,30)19-8-2-1-3-9-19/h1-4,7-12,14-15,22H,5-6,13H2.
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide has a molecular weight of 473.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).