butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate

C23H30N2O5S — CID 30276364

IUPACbutyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-5-6-15-30-23(27)18-11-13-19(14-12-18)24-22(26)16-25(31(4,28)29)21-10-8-7-9-20(21)17(2)3/h7-14,17H,5-6,15-16H2,1-4H3,(H,24,26)
InChIKeyBKFGPWBXORILAN-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.17
Rot. Bonds10

About butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate

butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate (PubChem CID 30276364) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate
PubChem CID30276364
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namebutyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-5-6-15-30-23(27)18-11-13-19(14-12-18)24-22(26)16-25(31(4,28)29)21-10-8-7-9-20(21)17(2)3/h7-14,17H,5-6,15-16H2,1-4H3,(H,24,26)
InChIKeyBKFGPWBXORILAN-UHFFFAOYSA-N
XLogP4.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.17
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

2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-phenylacetamide
CID 30257747
butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30276378
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30259702
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100521667
N-(2,6-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30258400
N-(2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30257850
2-(2-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 113154121
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
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-(4-ethylphenyl)-2-(N-methylsulfonyl-2-propan-2-yloxyanilino)acetamide
CID 113155378

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate (CID 30276364) is butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate?
The InChIKey is BKFGPWBXORILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-6-15-30-23(27)18-11-13-19(14-12-18)24-22(26)16-25(31(4,28)29)21-10-8-7-9-20(21)17(2)3/h7-14,17H,5-6,15-16H2,1-4H3,(H,24,26).
What are the key properties of butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate?
butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate has a molecular weight of 446.57 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30276364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).