ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate

C20H24N4O5S — CID 3504353

IUPACethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-3-29-20(26)16-6-8-17(9-7-16)24(13-12-18(25)14-22-23-21)30(27,28)19-10-4-15(2)5-11-19/h4-11,18,25H,3,12-14H2,1-2H3
InChIKeyMITIBUKUMOZQOO-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.43
Rot. Bonds10

About ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate

ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 3504353) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID3504353
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Nameethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-3-29-20(26)16-6-8-17(9-7-16)24(13-12-18(25)14-22-23-21)30(27,28)19-10-4-15(2)5-11-19/h4-11,18,25H,3,12-14H2,1-2H3
InChIKeyMITIBUKUMOZQOO-UHFFFAOYSA-N
XLogP3.43
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 5035228
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
CID 3785421
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
N-(4-aminophenyl)-4-methyl-N-propylbenzenesulfonamide
CID 63233552
ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 3457608
ethyl 4-[(3-amino-4-methylpentyl)-methylsulfamoyl]benzoate;hydrochloride
CID 119992233
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(2-hydroxypentylsulfamoyl)benzoate
CID 115754497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate (CID 3504353) is ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccc(N(CCC(O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is MITIBUKUMOZQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-3-29-20(26)16-6-8-17(9-7-16)24(13-12-18(25)14-22-23-21)30(27,28)19-10-4-15(2)5-11-19/h4-11,18,25H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate?
ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3504353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).