2-amino-3-nitro-N-pentylquinoline-4-sulfonamide

C14H18N4O4S — CID 67635990

IUPAC2-amino-3-nitro-N-pentylquinoline-4-sulfonamide
SMILESCCCCCNS(=O)(=O)c1c([N+](=O)[O-])c(N)nc2ccccc12
InChIInChI=1S/C14H18N4O4S/c1-2-3-6-9-16-23(21,22)13-10-7-4-5-8-11(10)17-14(15)12(13)18(19)20/h4-5,7-8,16H,2-3,6,9H2,1H3,(H2,15,17)
InChIKeyMXVXUEPTYMLFOS-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.19
Rot. Bonds7

About 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide

2-amino-3-nitro-N-pentylquinoline-4-sulfonamide (PubChem CID 67635990) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-pentylquinoline-4-sulfonamide
PubChem CID67635990
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name2-amino-3-nitro-N-pentylquinoline-4-sulfonamide
SMILESCCCCCNS(=O)(=O)c1c([N+](=O)[O-])c(N)nc2ccccc12
InChIInChI=1S/C14H18N4O4S/c1-2-3-6-9-16-23(21,22)13-10-7-4-5-8-11(10)17-14(15)12(13)18(19)20/h4-5,7-8,16H,2-3,6,9H2,1H3,(H2,15,17)
InChIKeyMXVXUEPTYMLFOS-UHFFFAOYSA-N
XLogP2.19
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-pentylquinolin-2-amine
CID 67636144
2-amino-3-nitroquinoline-4-sulfonamide
CID 19034738
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2-nitro-N-pentylquinolin-4-amine
CID 67636563
1-(2-amino-3-nitroquinolin-4-yl)ethanone
CID 19034766
N-tridecylbenzenesulfonamide
CID 3514704
2-amino-5-nitro-N-pentylpyridine-4-sulfonamide
CID 67636553
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
CID 160694543
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
2-amino-N-hexyl-6-methylbenzenesulfonamide
CID 61110838
3-nitro-N-octylbenzenesulfonamide
CID 19681347
2-amino-6-chloro-N-octylbenzenesulfonamide
CID 115565998

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide?
The IUPAC name of 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide (CID 67635990) is 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide.
What is the SMILES notation for 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide?
The canonical SMILES for 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide is CCCCCNS(=O)(=O)c1c([N+](=O)[O-])c(N)nc2ccccc12.
What is the InChIKey of 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide?
The InChIKey is MXVXUEPTYMLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-2-3-6-9-16-23(21,22)13-10-7-4-5-8-11(10)17-14(15)12(13)18(19)20/h4-5,7-8,16H,2-3,6,9H2,1H3,(H2,15,17).
What are the key properties of 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide?
2-amino-3-nitro-N-pentylquinoline-4-sulfonamide has a molecular weight of 338.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-pentylquinoline-4-sulfonamide is sourced from PubChem (CID 67635990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).