1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea

C18H21N3O6S — CID 11531590

IUPAC1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C18H21N3O6S/c1-3-4-11-19-18(22)20-28(25,26)17-12-14(21(23)24)7-10-16(17)27-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H2,19,20,22)
InChIKeyJATWQUFMAQBWNP-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.48
Rot. Bonds8

About 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea

1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea (PubChem CID 11531590) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
PubChem CID11531590
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C18H21N3O6S/c1-3-4-11-19-18(22)20-28(25,26)17-12-14(21(23)24)7-10-16(17)27-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H2,19,20,22)
InChIKeyJATWQUFMAQBWNP-UHFFFAOYSA-N
XLogP3.48
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea (CID 11531590) is 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The InChIKey is JATWQUFMAQBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-3-4-11-19-18(22)20-28(25,26)17-12-14(21(23)24)7-10-16(17)27-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea has a molecular weight of 407.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 11531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).