N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide

C20H17FN4O4S — CID 43815362

IUPACN-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(F)cc1)OCO3
InChIInChI=1S/C20H17FN4O4S/c21-15-2-4-16(5-3-15)30(26,27)24-7-1-6-23-20-14(11-22)8-13-9-18-19(29-12-28-18)10-17(13)25-20/h2-5,8-10,24H,1,6-7,12H2,(H,23,25)
InChIKeyWVZGRVNOEFBDPU-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide

N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide (PubChem CID 43815362) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide
PubChem CID43815362
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(F)cc1)OCO3
InChIInChI=1S/C20H17FN4O4S/c21-15-2-4-16(5-3-15)30(26,27)24-7-1-6-23-20-14(11-22)8-13-9-18-19(29-12-28-18)10-17(13)25-20/h2-5,8-10,24H,1,6-7,12H2,(H,23,25)
InChIKeyWVZGRVNOEFBDPU-UHFFFAOYSA-N
XLogP2.75
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide (CID 43815362) is N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide is N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(F)cc1)OCO3.
What is the InChIKey of N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is WVZGRVNOEFBDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-15-2-4-16(5-3-15)30(26,27)24-7-1-6-23-20-14(11-22)8-13-9-18-19(29-12-28-18)10-17(13)25-20/h2-5,8-10,24H,1,6-7,12H2,(H,23,25).
What are the key properties of N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide?
N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 428.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 43815362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).