benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate

C29H36N2O6S — CID 21499022

IUPACbenzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate
SMILESCCCCNc1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)NCOCCCC)c1Oc1ccccc1
InChIInChI=1S/C29H36N2O6S/c1-3-5-17-30-26-19-24(29(32)36-21-23-13-9-7-10-14-23)20-27(28(26)37-25-15-11-8-12-16-25)38(33,34)31-22-35-18-6-4-2/h7-16,19-20,30-31H,3-6,17-18,21-22H2,1-2H3
InChIKeyUGBTZGWFNPYRON-UHFFFAOYSA-N
MW540.68 g/mol
LogP6.10
Rot. Bonds16

About benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate

benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate (PubChem CID 21499022) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate.

Molecular Properties

Compound Namebenzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate
PubChem CID21499022
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Namebenzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate
SMILESCCCCNc1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)NCOCCCC)c1Oc1ccccc1
InChIInChI=1S/C29H36N2O6S/c1-3-5-17-30-26-19-24(29(32)36-21-23-13-9-7-10-14-23)20-27(28(26)37-25-15-11-8-12-16-25)38(33,34)31-22-35-18-6-4-2/h7-16,19-20,30-31H,3-6,17-18,21-22H2,1-2H3
InChIKeyUGBTZGWFNPYRON-UHFFFAOYSA-N
XLogP6.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
CID 131864336
CID 131864336
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate
CID 155795913
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate?
The IUPAC name of benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate (CID 21499022) is benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate.
What is the SMILES notation for benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate?
The canonical SMILES for benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate is CCCCNc1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)NCOCCCC)c1Oc1ccccc1.
What is the InChIKey of benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate?
The InChIKey is UGBTZGWFNPYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-3-5-17-30-26-19-24(29(32)36-21-23-13-9-7-10-14-23)20-27(28(26)37-25-15-11-8-12-16-25)38(33,34)31-22-35-18-6-4-2/h7-16,19-20,30-31H,3-6,17-18,21-22H2,1-2H3.
What are the key properties of benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate?
benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate has a molecular weight of 540.68 g/mol, XLogP of 6.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate is sourced from PubChem (CID 21499022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).