butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C21H25ClN2O6S — CID 45372643

IUPACbutyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-30-21(26)15-6-8-16(9-7-15)23-20(25)14-24(2)31(27,28)17-10-11-19(29-3)18(22)13-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyRDUJOTHRBYFNLR-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.56
Rot. Bonds10

About butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 45372643) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID45372643
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Namebutyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-30-21(26)15-6-8-16(9-7-15)23-20(25)14-24(2)31(27,28)17-10-11-19(29-3)18(22)13-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyRDUJOTHRBYFNLR-UHFFFAOYSA-N
XLogP3.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373374
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45371831
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45372656
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45373358
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30276350

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 45372643) is butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is RDUJOTHRBYFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-5-12-30-21(26)15-6-8-16(9-7-15)23-20(25)14-24(2)31(27,28)17-10-11-19(29-3)18(22)13-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25).
What are the key properties of butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 468.96 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45372643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).