N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide

C16H13N3O4S — CID 122142980

IUPACN-methyl-5-nitro-N-phenylquinoline-8-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H13N3O4S/c1-18(12-6-3-2-4-7-12)24(22,23)15-10-9-14(19(20)21)13-8-5-11-17-16(13)15/h2-11H,1H3
InChIKeyMTWKJVSOFPBBMB-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.97
Rot. Bonds4

About N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide

N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide (PubChem CID 122142980) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-methyl-5-nitro-N-phenylquinoline-8-sulfonamide
PubChem CID122142980
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-methyl-5-nitro-N-phenylquinoline-8-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H13N3O4S/c1-18(12-6-3-2-4-7-12)24(22,23)15-10-9-14(19(20)21)13-8-5-11-17-16(13)15/h2-11H,1H3
InChIKeyMTWKJVSOFPBBMB-UHFFFAOYSA-N
XLogP2.97
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120712188
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
N-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
CID 123578429
5-nitroquinoline-8-carboxylic acid
CID 15405331
N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120708645
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120706702

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide?
The IUPAC name of N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide (CID 122142980) is N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide.
What is the SMILES notation for N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide?
The canonical SMILES for N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide?
The InChIKey is MTWKJVSOFPBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-18(12-6-3-2-4-7-12)24(22,23)15-10-9-14(19(20)21)13-8-5-11-17-16(13)15/h2-11H,1H3.
What are the key properties of N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide?
N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide has a molecular weight of 343.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide is sourced from PubChem (CID 122142980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).