4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide

C18H15N3O5S — CID 71906102

IUPAC4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)Cc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S/c1-12-7-8-14(10-16(12)21(23)24)18(22)20-27(25,26)11-15-5-2-4-13-6-3-9-19-17(13)15/h2-10H,11H2,1H3,(H,20,22)
InChIKeySTFSHXZDXIYCHL-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.71
Rot. Bonds5

About 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide

4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide (PubChem CID 71906102) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide
PubChem CID71906102
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)Cc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S/c1-12-7-8-14(10-16(12)21(23)24)18(22)20-27(25,26)11-15-5-2-4-13-6-3-9-19-17(13)15/h2-10H,11H2,1H3,(H,20,22)
InChIKeySTFSHXZDXIYCHL-UHFFFAOYSA-N
XLogP2.71
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.71
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'}

Analyze 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide 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

(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
N-(quinolin-8-ylmethylsulfonyl)cyclopropanecarboxamide
CID 155945521
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
1-(8-nitroquinolin-6-yl)ethanone
CID 166162234
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435758
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
2-methyl-5-methylsulfonyl-N-(2-quinolin-8-ylethyl)benzamide
CID 18144324
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide (CID 71906102) is 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide is Cc1ccc(C(=O)NS(=O)(=O)Cc2cccc3cccnc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide?
The InChIKey is STFSHXZDXIYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-12-7-8-14(10-16(12)21(23)24)18(22)20-27(25,26)11-15-5-2-4-13-6-3-9-19-17(13)15/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide?
4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide has a molecular weight of 385.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide is sourced from PubChem (CID 71906102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).