[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate

C29H42N2O6S — CID 139645106

IUPAC[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H42N2O6S/c1-3-5-7-9-11-13-23-30(24-14-12-10-8-6-4-2)38(35,36)28-21-19-27(20-22-28)37-29(32)25-15-17-26(18-16-25)31(33)34/h15-22H,3-14,23-24H2,1-2H3
InChIKeyGESLTRGHBDLXFL-UHFFFAOYSA-N
MW546.73 g/mol
LogP7.53
Rot. Bonds19

About [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate

[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate (PubChem CID 139645106) has the molecular formula C29H42N2O6S and a molecular weight of 546.73 g/mol. Its IUPAC name is [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
PubChem CID139645106
Molecular FormulaC29H42N2O6S
Molecular Weight546.73 g/mol
Exact Mass546.28
IUPAC Name[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H42N2O6S/c1-3-5-7-9-11-13-23-30(24-14-12-10-8-6-4-2)38(35,36)28-21-19-27(20-22-28)37-29(32)25-15-17-26(18-16-25)31(33)34/h15-22H,3-14,23-24H2,1-2H3
InChIKeyGESLTRGHBDLXFL-UHFFFAOYSA-N
XLogP7.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
CID 134997009
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036

Frequently Asked Questions

What is the IUPAC name of [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate (CID 139645106) is [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate is CCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate?
The InChIKey is GESLTRGHBDLXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6S/c1-3-5-7-9-11-13-23-30(24-14-12-10-8-6-4-2)38(35,36)28-21-19-27(20-22-28)37-29(32)25-15-17-26(18-16-25)31(33)34/h15-22H,3-14,23-24H2,1-2H3.
What are the key properties of [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate?
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate has a molecular weight of 546.73 g/mol, XLogP of 7.53, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 139645106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).