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

C20H21N3O5S — CID 7498834

IUPACN-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIInChI=1S/C20H21N3O5S/c1-13-4-8-17(23(25)26)12-19(13)29(27,28)21-16-7-9-18-15(11-16)3-2-10-22(18)20(24)14-5-6-14/h4,7-9,11-12,14,21H,2-3,5-6,10H2,1H3
InChIKeyKWGAVKNPGOOPKQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.39
Rot. Bonds5

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

N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 7498834) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID7498834
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIInChI=1S/C20H21N3O5S/c1-13-4-8-17(23(25)26)12-19(13)29(27,28)21-16-7-9-18-15(11-16)3-2-10-22(18)20(24)14-5-6-14/h4,7-9,11-12,14,21H,2-3,5-6,10H2,1H3
InChIKeyKWGAVKNPGOOPKQ-UHFFFAOYSA-N
XLogP3.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.39
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'}

Analyze N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
CID 7498927
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2,4,5-trimethylbenzenesulfonamide
CID 7498812
N-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 171354423
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-methylbenzenesulfonamide
CID 7498808
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 7517597
5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504966
6-chloro-N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-sulfonamide
CID 110303737
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-5-methoxy-2-methylbenzenesulfonamide
CID 175256047
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide (CID 7498834) is N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1.
What is the InChIKey of N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KWGAVKNPGOOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-4-8-17(23(25)26)12-19(13)29(27,28)21-16-7-9-18-15(11-16)3-2-10-22(18)20(24)14-5-6-14/h4,7-9,11-12,14,21H,2-3,5-6,10H2,1H3.
What are the key properties of N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide?
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 415.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7498834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).