4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide

C23H20N2O3S2 — CID 54058434

IUPAC4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide
SMILESCc1ccc2c(c1)C(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)S2
InChIInChI=1S/C23H20N2O3S2/c1-15-7-12-21-19(13-15)22(26)20(23(29-21)16-5-3-2-4-6-16)14-25-17-8-10-18(11-9-17)30(24,27)28/h2-14,23,25H,1H3,(H2,24,27,28)
InChIKeyLXXXYSVMOASSSP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.67
Rot. Bonds4

About 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide

4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide (PubChem CID 54058434) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide
PubChem CID54058434
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide
SMILESCc1ccc2c(c1)C(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)S2
InChIInChI=1S/C23H20N2O3S2/c1-15-7-12-21-19(13-15)22(26)20(23(29-21)16-5-3-2-4-6-16)14-25-17-8-10-18(11-9-17)30(24,27)28/h2-14,23,25H,1H3,(H2,24,27,28)
InChIKeyLXXXYSVMOASSSP-UHFFFAOYSA-N
XLogP4.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide (CID 54058434) is 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide is Cc1ccc2c(c1)C(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)S2.
What is the InChIKey of 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide?
The InChIKey is LXXXYSVMOASSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-15-7-12-21-19(13-15)22(26)20(23(29-21)16-5-3-2-4-6-16)14-25-17-8-10-18(11-9-17)30(24,27)28/h2-14,23,25H,1H3,(H2,24,27,28).
What are the key properties of 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide?
4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide is sourced from PubChem (CID 54058434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).