butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

C23H30N2O5S — CID 30276378

IUPACbutyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-6-7-12-30-23(27)19-8-10-20(11-9-19)24-21(26)15-25(31(5,28)29)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,6-7,12,15H2,1-5H3,(H,24,26)
InChIKeyRXGPDRRGTQXXDF-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.97
Rot. Bonds9

About butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 30276378) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID30276378
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namebutyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-6-7-12-30-23(27)19-8-10-20(11-9-19)24-21(26)15-25(31(5,28)29)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,6-7,12,15H2,1-5H3,(H,24,26)
InChIKeyRXGPDRRGTQXXDF-UHFFFAOYSA-N
XLogP3.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate
CID 30276364
N-(4-phenoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30260344
dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate
CID 30276302
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
N-(4-phenylmethoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30266049
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30276350
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
N-(3,5-dichlorophenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30261658
N-pentyl-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30269796

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 30276378) is butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1.
What is the InChIKey of butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is RXGPDRRGTQXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-6-7-12-30-23(27)19-8-10-20(11-9-19)24-21(26)15-25(31(5,28)29)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,6-7,12,15H2,1-5H3,(H,24,26).
What are the key properties of butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 446.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30276378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).