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

C22H17NO4S2 — CID 164625258

IUPACN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C22H17NO4S2/c1-2-7-18-17-10-3-4-11-19(17)22(24)27-21(18)15-8-5-9-16(14-15)23-29(25,26)20-12-6-13-28-20/h2-6,8-14,23H,1,7H2
InChIKeyGFNMJVABJWFAHD-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.05
Rot. Bonds6

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

N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 164625258) has the molecular formula C22H17NO4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
PubChem CID164625258
Molecular FormulaC22H17NO4S2
Molecular Weight423.52 g/mol
Exact Mass423.06
IUPAC NameN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C22H17NO4S2/c1-2-7-18-17-10-3-4-11-19(17)22(24)27-21(18)15-8-5-9-16(14-15)23-29(25,26)20-12-6-13-28-20/h2-6,8-14,23H,1,7H2
InChIKeyGFNMJVABJWFAHD-UHFFFAOYSA-N
XLogP5.05
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 713179
CID 713179
CID 800088
CID 800088
CID 16026517
CID 16026517
CID 16026521
CID 16026521
CID 44788432
CID 44788432
CID 164611344
CID 164611344
CID 164612927
CID 164612927
CID 16026539
CID 16026539
CID 970871
CID 970871
CID 2369016
CID 2369016
CID 16026668
CID 16026668
CID 16026670
CID 16026670

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide (CID 164625258) is N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide is C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2ccccc12.
What is the InChIKey of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is GFNMJVABJWFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S2/c1-2-7-18-17-10-3-4-11-19(17)22(24)27-21(18)15-8-5-9-16(14-15)23-29(25,26)20-12-6-13-28-20/h2-6,8-14,23H,1,7H2.
What are the key properties of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide?
N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 423.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 164625258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).