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

C17H19N3O6S — CID 16757378

IUPAC1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C17H19N3O6S/c1-3-10-18-17(21)19-27(24,25)16-11-13(20(22)23)6-9-15(16)26-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,21)
InChIKeyKGKXIEIPVOCZPO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.09
Rot. Bonds7

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

1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea (PubChem CID 16757378) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea
PubChem CID16757378
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIInChI=1S/C17H19N3O6S/c1-3-10-18-17(21)19-27(24,25)16-11-13(20(22)23)6-9-15(16)26-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,21)
InChIKeyKGKXIEIPVOCZPO-UHFFFAOYSA-N
XLogP3.09
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-propylurea?
The IUPAC name of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea (CID 16757378) is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea.
What is the SMILES notation for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea?
The canonical SMILES for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea is CCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea?
The InChIKey is KGKXIEIPVOCZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-3-10-18-17(21)19-27(24,25)16-11-13(20(22)23)6-9-15(16)26-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea?
1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propylurea has a molecular weight of 393.42 g/mol, XLogP of 3.09, 7 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-propylurea is sourced from PubChem (CID 16757378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).