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

C19H23N3O6S — CID 11676145

IUPAC1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIInChI=1S/C19H23N3O6S/c1-3-4-7-12-20-19(23)21-29(26,27)18-13-15(22(24)25)10-11-17(18)28-16-9-6-5-8-14(16)2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,20,21,23)
InChIKeyXZAIEUSFPGJCSN-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.87
Rot. Bonds9

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

1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11676145) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11676145
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIInChI=1S/C19H23N3O6S/c1-3-4-7-12-20-19(23)21-29(26,27)18-13-15(22(24)25)10-11-17(18)28-16-9-6-5-8-14(16)2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,20,21,23)
InChIKeyXZAIEUSFPGJCSN-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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Related Compounds

N-n-pentyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11502680
N-n-butyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11531590
1-Cyclohexyl-3-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonylurea
CID 11683470
N-n-hexyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11704760
1-(5-Nitro-2-(m-tolyloxy)phenylsulfonyl)-3-pentylurea
CID 11633163
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
CID 16755884
N-tert-butyl-N''-[2-(2-methylphenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16756977
N-tert-butyl-N''-[2-(3-iodophenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16757082
N-isopropyl-N''-[2-(3-methylphenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16757376
N-tert-butyl-N''-[2-(3-methylphenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16757377
N-n-pentyl-N''-[2-(3-iodophenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16757485
N-tert-butyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11567679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11676145) is 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C.
What is the InChIKey of 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is XZAIEUSFPGJCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-3-4-7-12-20-19(23)21-29(26,27)18-13-15(22(24)25)10-11-17(18)28-16-9-6-5-8-14(16)2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(2-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-(2-methylphenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11676145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).