1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea

C19H23N3O7S — CID 16755885

IUPAC1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCOc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H23N3O7S/c1-12-6-8-14(16(10-12)28-5)29-15-9-7-13(22(24)25)11-17(15)30(26,27)21-18(23)20-19(2,3)4/h6-11H,1-5H3,(H2,20,21,23)
InChIKeyNIWAIQPZDQLJNJ-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.49
Rot. Bonds6

About 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea (PubChem CID 16755885) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea
PubChem CID16755885
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea
SMILESCOc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H23N3O7S/c1-12-6-8-14(16(10-12)28-5)29-15-9-7-13(22(24)25)11-17(15)30(26,27)21-18(23)20-19(2,3)4/h6-11H,1-5H3,(H2,20,21,23)
InChIKeyNIWAIQPZDQLJNJ-UHFFFAOYSA-N
XLogP3.49
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.49
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
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-tert-butyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11567679
1-(5-Nitro-2-(o-tolyloxy)phenylsulfonyl)-3-pentylurea
CID 11676145

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea (CID 16755885) is 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea is COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
The InChIKey is NIWAIQPZDQLJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-12-6-8-14(16(10-12)28-5)29-15-9-7-13(22(24)25)11-17(15)30(26,27)21-18(23)20-19(2,3)4/h6-11H,1-5H3,(H2,20,21,23).
What are the key properties of 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea has a molecular weight of 437.47 g/mol, XLogP of 3.49, 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-(2-methoxy-4-methylphenoxy)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 16755885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).