N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide

C13H14N4O5S — CID 91653158

IUPACN-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide
SMILESCS(=O)(=O)NC(=O)CCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H14N4O5S/c1-23(21,22)16-12(18)6-8-14-10-4-5-11(17(19)20)9-3-2-7-15-13(9)10/h2-5,7,14H,6,8H2,1H3,(H,16,18)
InChIKeyXNXOJEPJVWCJQH-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.02
Rot. Bonds6

About N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide

N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide (PubChem CID 91653158) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide.

Molecular Properties

Compound NameN-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide
PubChem CID91653158
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC NameN-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide
SMILESCS(=O)(=O)NC(=O)CCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H14N4O5S/c1-23(21,22)16-12(18)6-8-14-10-4-5-11(17(19)20)9-3-2-7-15-13(9)10/h2-5,7,14H,6,8H2,1H3,(H,16,18)
InChIKeyXNXOJEPJVWCJQH-UHFFFAOYSA-N
XLogP1.02
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
N-(5-methyl-2-pyridinyl)-3-[(5-nitroquinolin-8-yl)amino]propanamide
CID 133301195
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
2-[(5-nitroquinolin-8-yl)amino]-N-pyridin-2-ylacetamide
CID 133443534
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide?
The IUPAC name of N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide (CID 91653158) is N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide.
What is the SMILES notation for N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide?
The canonical SMILES for N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide is CS(=O)(=O)NC(=O)CCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide?
The InChIKey is XNXOJEPJVWCJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-23(21,22)16-12(18)6-8-14-10-4-5-11(17(19)20)9-3-2-7-15-13(9)10/h2-5,7,14H,6,8H2,1H3,(H,16,18).
What are the key properties of N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide?
N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide has a molecular weight of 338.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide is sourced from PubChem (CID 91653158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).