1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea

C17H22N2O5S — CID 3069822

IUPAC1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C)cc(C)c2c(C)cc(=O)oc12
InChIInChI=1S/C17H22N2O5S/c1-5-6-7-18-17(21)19-25(22,23)16-12(4)8-10(2)14-11(3)9-13(20)24-15(14)16/h8-9H,5-7H2,1-4H3,(H2,18,19,21)
InChIKeyDKBTUMCACVBKHI-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.51
Rot. Bonds5

About 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea

1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea (PubChem CID 3069822) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea
PubChem CID3069822
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C)cc(C)c2c(C)cc(=O)oc12
InChIInChI=1S/C17H22N2O5S/c1-5-6-7-18-17(21)19-25(22,23)16-12(4)8-10(2)14-11(3)9-13(20)24-15(14)16/h8-9H,5-7H2,1-4H3,(H2,18,19,21)
InChIKeyDKBTUMCACVBKHI-UHFFFAOYSA-N
XLogP2.51
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea (CID 3069822) is 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1c(C)cc(C)c2c(C)cc(=O)oc12.
What is the InChIKey of 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea?
The InChIKey is DKBTUMCACVBKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-5-6-7-18-17(21)19-25(22,23)16-12(4)8-10(2)14-11(3)9-13(20)24-15(14)16/h8-9H,5-7H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea?
1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea has a molecular weight of 366.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4,5,7-trimethyl-2-oxochromen-8-yl)sulfonylurea is sourced from PubChem (CID 3069822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).