butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate

C20H24N2O7S — CID 18230381

IUPACbutyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
SMILESCCCCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O7S/c1-4-5-12-28-20(23)15-6-8-16(9-7-15)29-19-11-10-17(13-18(19)22(24)25)30(26,27)21-14(2)3/h6-11,13-14,21H,4-5,12H2,1-3H3
InChIKeyJYJOKUGKWJNWLV-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.03
Rot. Bonds10

About butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate

butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate (PubChem CID 18230381) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
PubChem CID18230381
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Namebutyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
SMILESCCCCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O7S/c1-4-5-12-28-20(23)15-6-8-16(9-7-15)29-19-11-10-17(13-18(19)22(24)25)30(26,27)21-14(2)3/h6-11,13-14,21H,4-5,12H2,1-3H3
InChIKeyJYJOKUGKWJNWLV-UHFFFAOYSA-N
XLogP4.03
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
butyl 4-[(4-methoxy-2-nitrophenyl)sulfonylamino]benzoate
CID 24621712
butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
CID 101039852
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate?
The IUPAC name of butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate (CID 18230381) is butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate.
What is the SMILES notation for butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate?
The canonical SMILES for butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate is CCCCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate?
The InChIKey is JYJOKUGKWJNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-4-5-12-28-20(23)15-6-8-16(9-7-15)29-19-11-10-17(13-18(19)22(24)25)30(26,27)21-14(2)3/h6-11,13-14,21H,4-5,12H2,1-3H3.
What are the key properties of butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate?
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate has a molecular weight of 436.49 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate is sourced from PubChem (CID 18230381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).