N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide

C22H16FNO4S2 — CID 164612927

IUPACN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C22H16FNO4S2/c1-2-5-18-17-10-9-15(23)13-19(17)22(25)28-21(18)14-6-3-7-16(12-14)24-30(26,27)20-8-4-11-29-20/h2-4,6-13,24H,1,5H2
InChIKeyVOVDTTBOHKOABC-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.19
Rot. Bonds6

About N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide

N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 164612927) has the molecular formula C22H16FNO4S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
PubChem CID164612927
Molecular FormulaC22H16FNO4S2
Molecular Weight441.51 g/mol
Exact Mass441.05
IUPAC NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C22H16FNO4S2/c1-2-5-18-17-10-9-15(23)13-19(17)22(25)28-21(18)14-6-3-7-16(12-14)24-30(26,27)20-8-4-11-29-20/h2-4,6-13,24H,1,5H2
InChIKeyVOVDTTBOHKOABC-UHFFFAOYSA-N
XLogP5.19
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide (CID 164612927) is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide is C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12.
What is the InChIKey of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is VOVDTTBOHKOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S2/c1-2-5-18-17-10-9-15(23)13-19(17)22(25)28-21(18)14-6-3-7-16(12-14)24-30(26,27)20-8-4-11-29-20/h2-4,6-13,24H,1,5H2.
What are the key properties of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 441.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 164612927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).