1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea

C17H14N2O5S — CID 118719971

IUPAC1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C17H14N2O5S/c1-11-9-16(20)24-15-10-12(7-8-14(11)15)18-17(21)19-25(22,23)13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyRGMGLZVBKZSCTM-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.61
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea

1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea (PubChem CID 118719971) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea
PubChem CID118719971
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C17H14N2O5S/c1-11-9-16(20)24-15-10-12(7-8-14(11)15)18-17(21)19-25(22,23)13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyRGMGLZVBKZSCTM-UHFFFAOYSA-N
XLogP2.61
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea (CID 118719971) is 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea is Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea?
The InChIKey is RGMGLZVBKZSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-11-9-16(20)24-15-10-12(7-8-14(11)15)18-17(21)19-25(22,23)13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21).
What are the key properties of 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea?
1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea has a molecular weight of 358.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-methyl-2-oxochromen-7-yl)urea is sourced from PubChem (CID 118719971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).