butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

C21H25ClN2O5S — CID 45372656

IUPACbutyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-5-14-29-21(26)16-6-10-18(11-7-16)23-20(25)15-24(4-2)30(27,28)19-12-8-17(22)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyIBIJWTCSXSQNFB-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.95
Rot. Bonds10

About butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (PubChem CID 45372656) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
PubChem CID45372656
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namebutyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-5-14-29-21(26)16-6-10-18(11-7-16)23-20(25)15-24(4-2)30(27,28)19-12-8-17(22)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyIBIJWTCSXSQNFB-UHFFFAOYSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.95
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-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30276350
methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2242857
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
butyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373374
butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45372643
3-(4-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 108802951
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (CID 45372656) is butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The InChIKey is IBIJWTCSXSQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-5-14-29-21(26)16-6-10-18(11-7-16)23-20(25)15-24(4-2)30(27,28)19-12-8-17(22)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,25).
What are the key properties of butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate has a molecular weight of 452.96 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45372656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).