ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate

C21H27NO4S — CID 3785421

IUPACethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
SMILESCCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H27NO4S/c1-4-7-16-22(19-12-10-18(11-13-19)21(23)26-6-3)27(24,25)20-14-8-17(5-2)9-15-20/h8-15H,4-7,16H2,1-3H3
InChIKeyVSNVVDXKAQEMSH-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.42
Rot. Bonds9

About ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate

ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate (PubChem CID 3785421) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
PubChem CID3785421
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
SMILESCCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H27NO4S/c1-4-7-16-22(19-12-10-18(11-13-19)21(23)26-6-3)27(24,25)20-14-8-17(5-2)9-15-20/h8-15H,4-7,16H2,1-3H3
InChIKeyVSNVVDXKAQEMSH-UHFFFAOYSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 3457608
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 3504353
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 5035228
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126413358
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate (CID 3785421) is ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate is CCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate?
The InChIKey is VSNVVDXKAQEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-7-16-22(19-12-10-18(11-13-19)21(23)26-6-3)27(24,25)20-14-8-17(5-2)9-15-20/h8-15H,4-7,16H2,1-3H3.
What are the key properties of ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate?
ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate has a molecular weight of 389.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3785421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).