tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate

C21H26N2O5S — CID 22456227

IUPACtert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-6-8-16(9-7-14)20(25)23-18-11-10-17(12-15(18)2)29(26,27)22-13-19(24)28-21(3,4)5/h6-12,22H,13H2,1-5H3,(H,23,25)
InChIKeyIIAXDLAHMVZALL-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate

tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate (PubChem CID 22456227) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate
PubChem CID22456227
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nametert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-6-8-16(9-7-14)20(25)23-18-11-10-17(12-15(18)2)29(26,27)22-13-19(24)28-21(3,4)5/h6-12,22H,13H2,1-5H3,(H,23,25)
InChIKeyIIAXDLAHMVZALL-UHFFFAOYSA-N
XLogP3.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 112996411
N-(2,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112996402
N-(2,4-dimethylphenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061283
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
tert-butyl N-[2-[[4-[3-[(4-methylphenyl)sulfonylamino]prop-1-enyl]benzoyl]amino]phenyl]carbamate
CID 86602774
N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 46678558
N-(2,4-dimethylphenyl)-3-(ethylsulfamoyl)benzamide
CID 26538648
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
N-(2,4-dimethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate (CID 22456227) is tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)OC(C)(C)C)cc2C)cc1.
What is the InChIKey of tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate?
The InChIKey is IIAXDLAHMVZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-6-8-16(9-7-14)20(25)23-18-11-10-17(12-15(18)2)29(26,27)22-13-19(24)28-21(3,4)5/h6-12,22H,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate?
tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-methyl-4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 22456227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).