1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline

C16H16N2O4S — CID 110291985

IUPAC1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
SMILESCc1cccc(S(=O)(=O)N2CCCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H16N2O4S/c1-12-4-2-6-15(10-12)23(21,22)17-9-3-5-13-7-8-14(18(19)20)11-16(13)17/h2,4,6-8,10-11H,3,5,9H2,1H3
InChIKeyNXCPWYGVYBEJGP-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline

1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline (PubChem CID 110291985) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
PubChem CID110291985
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
SMILESCc1cccc(S(=O)(=O)N2CCCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H16N2O4S/c1-12-4-2-6-15(10-12)23(21,22)17-9-3-5-13-7-8-14(18(19)20)11-16(13)17/h2,4,6-8,10-11H,3,5,9H2,1H3
InChIKeyNXCPWYGVYBEJGP-UHFFFAOYSA-N
XLogP3.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,N-dimethyl-7-nitro-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 110291960
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 122630596
1-(2,5-dimethoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291977
1-methyl-6-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]-3,4-dihydroquinolin-2-one
CID 110427320
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
CID 110287404
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
CID 16825779
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
1-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-amine
CID 62267076

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline (CID 110291985) is 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline is Cc1cccc(S(=O)(=O)N2CCCc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The InChIKey is NXCPWYGVYBEJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-4-2-6-15(10-12)23(21,22)17-9-3-5-13-7-8-14(18(19)20)11-16(13)17/h2,4,6-8,10-11H,3,5,9H2,1H3.
What are the key properties of 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline has a molecular weight of 332.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110291985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).