1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea

C19H23N3O6S — CID 11502680

IUPAC1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C19H23N3O6S/c1-3-4-5-12-20-19(23)21-29(26,27)18-13-15(22(24)25)8-11-17(18)28-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H2,20,21,23)
InChIKeyOCHYFFNCZZBMRX-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.87
Rot. Bonds9

About 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea

1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11502680) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11502680
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C19H23N3O6S/c1-3-4-5-12-20-19(23)21-29(26,27)18-13-15(22(24)25)8-11-17(18)28-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H2,20,21,23)
InChIKeyOCHYFFNCZZBMRX-UHFFFAOYSA-N
XLogP3.87
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.87
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-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11502680) is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is OCHYFFNCZZBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-3-4-5-12-20-19(23)21-29(26,27)18-13-15(22(24)25)8-11-17(18)28-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 421.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11502680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).