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

C18H20IN3O6S — CID 71815862

IUPAC1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1I
InChIInChI=1S/C18H20IN3O6S/c1-2-3-6-11-20-18(23)21-29(26,27)17-12-13(22(24)25)9-10-16(17)28-15-8-5-4-7-14(15)19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,20,21,23)
InChIKeyLYXYLHLBJNQYCJ-UHFFFAOYSA-N
MW533.34 g/mol
LogP4.17
Rot. Bonds9

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

1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 71815862) has the molecular formula C18H20IN3O6S and a molecular weight of 533.34 g/mol. Its IUPAC name is 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID71815862
Molecular FormulaC18H20IN3O6S
Molecular Weight533.34 g/mol
Exact Mass533.01
IUPAC Name1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1I
InChIInChI=1S/C18H20IN3O6S/c1-2-3-6-11-20-18(23)21-29(26,27)17-12-13(22(24)25)9-10-16(17)28-15-8-5-4-7-14(15)19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,20,21,23)
InChIKeyLYXYLHLBJNQYCJ-UHFFFAOYSA-N
XLogP4.17
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.34
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 11662163
1-(2-iodophenyl)sulfonyl-3-propylurea
CID 18987809
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 158698872
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 71815862) is 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1I.
What is the InChIKey of 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is LYXYLHLBJNQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O6S/c1-2-3-6-11-20-18(23)21-29(26,27)17-12-13(22(24)25)9-10-16(17)28-15-8-5-4-7-14(15)19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 533.34 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 71815862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).