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

C20H25N3O6S — CID 11704760

IUPAC1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-20(24)22-30(27,28)19-14-16(23(25)26)9-12-18(19)29-17-10-7-15(2)8-11-17/h7-12,14H,3-6,13H2,1-2H3,(H2,21,22,24)
InChIKeyQZJDWMYQUUOVPQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.26
Rot. Bonds10

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

1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea (PubChem CID 11704760) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
PubChem CID11704760
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-20(24)22-30(27,28)19-14-16(23(25)26)9-12-18(19)29-17-10-7-15(2)8-11-17/h7-12,14H,3-6,13H2,1-2H3,(H2,21,22,24)
InChIKeyQZJDWMYQUUOVPQ-UHFFFAOYSA-N
XLogP4.26
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.26
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-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea (CID 11704760) is 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea is CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1.
What is the InChIKey of 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The InChIKey is QZJDWMYQUUOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-20(24)22-30(27,28)19-14-16(23(25)26)9-12-18(19)29-17-10-7-15(2)8-11-17/h7-12,14H,3-6,13H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea has a molecular weight of 435.50 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 11704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).