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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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).