1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea

C18H21N3O7S — CID 16755884

IUPAC1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCOc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-10-12(21(23)24)8-9-15(16)28-14-7-5-6-13(11-14)27-4/h5-11H,1-4H3,(H2,19,20,22)
InChIKeyAHBPOHBDSHUMKH-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.18
Rot. Bonds6

About 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea (PubChem CID 16755884) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
PubChem CID16755884
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCOc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-10-12(21(23)24)8-9-15(16)28-14-7-5-6-13(11-14)27-4/h5-11H,1-4H3,(H2,19,20,22)
InChIKeyAHBPOHBDSHUMKH-UHFFFAOYSA-N
XLogP3.18
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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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
N-n-hexyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11704760
1-(5-Nitro-2-(m-tolyloxy)phenylsulfonyl)-3-pentylurea
CID 11633163
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
1-(5-Nitro-2-(o-tolyloxy)phenylsulfonyl)-3-pentylurea
CID 11676145
N-tert-butyl-N''-[2-(2-methoxy-4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 16755885

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea (CID 16755884) is 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea is COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea?
The InChIKey is AHBPOHBDSHUMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-10-12(21(23)24)8-9-15(16)28-14-7-5-6-13(11-14)27-4/h5-11H,1-4H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea has a molecular weight of 423.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 16755884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).