4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

C18H14N4O5S — CID 122192679

IUPAC4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C18H14N4O5S/c19-28(24,25)16-6-3-14(4-7-16)22-10-13(20-21-22)11-26-15-5-1-12-2-8-18(23)27-17(12)9-15/h1-10H,11H2,(H2,19,24,25)
InChIKeyWIUDCHLBGORNGY-UHFFFAOYSA-N
MW398.40 g/mol
LogP1.60
Rot. Bonds5

About 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 122192679) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID122192679
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C18H14N4O5S/c19-28(24,25)16-6-3-14(4-7-16)22-10-13(20-21-22)11-26-15-5-1-12-2-8-18(23)27-17(12)9-15/h1-10H,11H2,(H2,19,24,25)
InChIKeyWIUDCHLBGORNGY-UHFFFAOYSA-N
XLogP1.60
TPSA130.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]-2H-chromene-2-thione
CID 86719933
4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 122181248
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-(3-Chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192672
7-[[1-(3-Bromophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192673
7-[[1-(3-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192674
7-[[1-(4-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192675
7-[[1-[4-(Trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 122192676
7-[[1-(4-Hydroxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (CID 122192679) is 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1.
What is the InChIKey of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is WIUDCHLBGORNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-28(24,25)16-6-3-14(4-7-16)22-10-13(20-21-22)11-26-15-5-1-12-2-8-18(23)27-17(12)9-15/h1-10H,11H2,(H2,19,24,25).
What are the key properties of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 398.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).