butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate

C21H27NO4S — CID 22774750

IUPACbutyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-5-6-15-26-20(23)16-7-11-18(12-8-16)22-27(24,25)19-13-9-17(10-14-19)21(2,3)4/h7-14,22H,5-6,15H2,1-4H3
InChIKeyYZSJWIXYUPSPOW-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.74
Rot. Bonds7

About butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate

butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate (PubChem CID 22774750) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
PubChem CID22774750
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namebutyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-5-6-15-26-20(23)16-7-11-18(12-8-16)22-27(24,25)19-13-9-17(10-14-19)21(2,3)4/h7-14,22H,5-6,15H2,1-4H3
InChIKeyYZSJWIXYUPSPOW-UHFFFAOYSA-N
XLogP4.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
tridecyl 4-tert-butylbenzoate
CID 91724016
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-sulfamoylbenzoate
CID 23274639
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
butyl 4-[(4-methoxy-2-nitrophenyl)sulfonylamino]benzoate
CID 24621712

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate (CID 22774750) is butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The InChIKey is YZSJWIXYUPSPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-5-6-15-26-20(23)16-7-11-18(12-8-16)22-27(24,25)19-13-9-17(10-14-19)21(2,3)4/h7-14,22H,5-6,15H2,1-4H3.
What are the key properties of butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate?
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate has a molecular weight of 389.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 22774750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).