[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate

C17H18N2O6S — CID 139645110

IUPAC[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
SMILESCCCCNS(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-3-12-18-26(23,24)16-10-8-15(9-11-16)25-17(20)13-4-6-14(7-5-13)19(21)22/h4-11,18H,2-3,12H2,1H3
InChIKeyVGDZXLGNDXMHOO-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.89
Rot. Bonds8

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

[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate (PubChem CID 139645110) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
PubChem CID139645110
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
SMILESCCCCNS(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-3-12-18-26(23,24)16-10-8-15(9-11-16)25-17(20)13-4-6-14(7-5-13)19(21)22/h4-11,18H,2-3,12H2,1H3
InChIKeyVGDZXLGNDXMHOO-UHFFFAOYSA-N
XLogP2.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-ethoxy-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108572022
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
4-(butylsulfamoyl)benzoyl chloride
CID 91736822
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
N-[(E)-5-(4-methoxyphenyl)pent-4-enyl]-4-nitrobenzenesulfonamide
CID 135075303

Frequently Asked Questions

What is the IUPAC name of [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate (CID 139645110) is [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate is CCCCNS(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate?
The InChIKey is VGDZXLGNDXMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-2-3-12-18-26(23,24)16-10-8-15(9-11-16)25-17(20)13-4-6-14(7-5-13)19(21)22/h4-11,18H,2-3,12H2,1H3.
What are the key properties of [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate?
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate has a molecular weight of 378.41 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylsulfamoyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 139645110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).