1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline

C15H20N2O4S — CID 122630596

IUPAC1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CCC2
InChIInChI=1S/C15H20N2O4S/c18-17(19)13-9-8-12-5-4-10-16(15(12)11-13)22(20,21)14-6-2-1-3-7-14/h8-9,11,14H,1-7,10H2
InChIKeyVBLYPWHPXYLGIP-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.01
Rot. Bonds3

About 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline

1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline (PubChem CID 122630596) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
PubChem CID122630596
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CCC2
InChIInChI=1S/C15H20N2O4S/c18-17(19)13-9-8-12-5-4-10-16(15(12)11-13)22(20,21)14-6-2-1-3-7-14/h8-9,11,14H,1-7,10H2
InChIKeyVBLYPWHPXYLGIP-UHFFFAOYSA-N
XLogP3.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.01
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-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291985
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
1-(2,5-dimethoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291977
1-[1-(2,4-dinitrophenyl)piperidin-3-yl]sulfonyl-2,3-dihydroindole
CID 133455723
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
CID 32681222
1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
6-bromo-1-cyclopropylsulfonyl-3,4-dihydro-2H-quinoline
CID 176658466
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline (CID 122630596) is 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CCC2.
What is the InChIKey of 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
The InChIKey is VBLYPWHPXYLGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-17(19)13-9-8-12-5-4-10-16(15(12)11-13)22(20,21)14-6-2-1-3-7-14/h8-9,11,14H,1-7,10H2.
What are the key properties of 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline?
1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline has a molecular weight of 324.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 122630596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).