tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate

C24H25NO4S — CID 68577697

IUPACtert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)29-23(26)20-14-16-21(17-15-20)25(18-19-10-6-4-7-11-19)30(27,28)22-12-8-5-9-13-22/h4-17H,18H2,1-3H3
InChIKeyLRXOHWIVCXTVCL-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate

tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate (PubChem CID 68577697) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
PubChem CID68577697
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Nametert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)29-23(26)20-14-16-21(17-15-20)25(18-19-10-6-4-7-11-19)30(27,28)22-12-8-5-9-13-22/h4-17H,18H2,1-3H3
InChIKeyLRXOHWIVCXTVCL-UHFFFAOYSA-N
XLogP5.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598663
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
4-[[N-(benzenesulfonyl)anilino]methyl]-N-propylbenzamide
CID 4239264
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
CID 4570874
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate (CID 68577697) is tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate?
The InChIKey is LRXOHWIVCXTVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-24(2,3)29-23(26)20-14-16-21(17-15-20)25(18-19-10-6-4-7-11-19)30(27,28)22-12-8-5-9-13-22/h4-17H,18H2,1-3H3.
What are the key properties of tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate?
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate has a molecular weight of 423.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate is sourced from PubChem (CID 68577697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).