4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide

C20H22N2O5S — CID 71490867

IUPAC4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide
SMILESCCOC1Oc2c(CC)cccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-13-6-5-7-16-18(23)17(20(26-4-2)27-19(13)16)12-22-14-8-10-15(11-9-14)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)/b17-12+
InChIKeyZCNKMTAQKXMJRE-SFQUDFHCSA-N
MW402.47 g/mol
LogP2.83
Rot. Bonds6

About 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide

4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide (PubChem CID 71490867) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide
PubChem CID71490867
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide
SMILESCCOC1Oc2c(CC)cccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-13-6-5-7-16-18(23)17(20(26-4-2)27-19(13)16)12-22-14-8-10-15(11-9-14)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)/b17-12+
InChIKeyZCNKMTAQKXMJRE-SFQUDFHCSA-N
XLogP2.83
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide (CID 71490867) is 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide is CCOC1Oc2c(CC)cccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide?
The InChIKey is ZCNKMTAQKXMJRE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-13-6-5-7-16-18(23)17(20(26-4-2)27-19(13)16)12-22-14-8-10-15(11-9-14)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)/b17-12+.
What are the key properties of 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide?
4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-(2-ethoxy-8-ethyl-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 71490867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).