2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide

C20H23N3O5S — CID 7498927

IUPAC2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C(C)C
InChIInChI=1S/C20H23N3O5S/c1-13(2)20(24)22-10-4-5-15-11-16(7-9-18(15)22)21-29(27,28)19-12-17(23(25)26)8-6-14(19)3/h6-9,11-13,21H,4-5,10H2,1-3H3
InChIKeyVWHGLMWWYUKWAN-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.64
Rot. Bonds5

About 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide

2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide (PubChem CID 7498927) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
PubChem CID7498927
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C(C)C
InChIInChI=1S/C20H23N3O5S/c1-13(2)20(24)22-10-4-5-15-11-16(7-9-18(15)22)21-29(27,28)19-12-17(23(25)26)8-6-14(19)3/h6-9,11-13,21H,4-5,10H2,1-3H3
InChIKeyVWHGLMWWYUKWAN-UHFFFAOYSA-N
XLogP3.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.64
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-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 7498834
3,4-dimethyl-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 110358460
5-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-sulfonamide
CID 7498939
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]naphthalene-2-sulfonamide
CID 7498928
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
1-chloro-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
CID 7635663
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2,4,5-trimethylbenzenesulfonamide
CID 7498812
2-methyl-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635945
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide (CID 7498927) is 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide?
The InChIKey is VWHGLMWWYUKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13(2)20(24)22-10-4-5-15-11-16(7-9-18(15)22)21-29(27,28)19-12-17(23(25)26)8-6-14(19)3/h6-9,11-13,21H,4-5,10H2,1-3H3.
What are the key properties of 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide?
2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7498927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).