methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate

C32H29N3O6S — CID 140579118

IUPACmethyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate
SMILESCCCCNS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)OC)ccc3Oc3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C32H29N3O6S/c1-3-4-18-34-42(38,39)28-15-12-24(13-16-28)23-8-10-25(11-9-23)31(36)35-29-20-26(32(37)40-2)14-17-30(29)41-27-7-5-6-22(19-27)21-33/h5-17,19-20,34H,3-4,18H2,1-2H3,(H,35,36)
InChIKeyLTJXLKOMKCBFGK-UHFFFAOYSA-N
MW583.67 g/mol
LogP6.13
Rot. Bonds11

About methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate

methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate (PubChem CID 140579118) has the molecular formula C32H29N3O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate
PubChem CID140579118
Molecular FormulaC32H29N3O6S
Molecular Weight583.67 g/mol
Exact Mass583.18
IUPAC Namemethyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate
SMILESCCCCNS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)OC)ccc3Oc3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C32H29N3O6S/c1-3-4-18-34-42(38,39)28-15-12-24(13-16-28)23-8-10-25(11-9-23)31(36)35-29-20-26(32(37)40-2)14-17-30(29)41-27-7-5-6-22(19-27)21-33/h5-17,19-20,34H,3-4,18H2,1-2H3,(H,35,36)
InChIKeyLTJXLKOMKCBFGK-UHFFFAOYSA-N
XLogP6.13
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate with MolForge

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Related Compounds

4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-(3-cyanophenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 22596400
N-(3-methoxyphenyl)-4-(pentylsulfamoyl)benzamide
CID 109061401
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 56501680
5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
CID 142865977
N-(3-cyanophenyl)-4-(ethylsulfamoyl)benzamide
CID 9245616
N-[5-(butylsulfamoyl)-2-methoxyphenyl]-3-chlorobenzamide
CID 4983601
N-(3-cyanophenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061321
3-(butylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 17226790
3-cyano-N-pentylbenzenesulfonamide
CID 3575653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate?
The IUPAC name of methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate (CID 140579118) is methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate.
What is the SMILES notation for methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate?
The canonical SMILES for methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate is CCCCNS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3cc(C(=O)OC)ccc3Oc3cccc(C#N)c3)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate?
The InChIKey is LTJXLKOMKCBFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6S/c1-3-4-18-34-42(38,39)28-15-12-24(13-16-28)23-8-10-25(11-9-23)31(36)35-29-20-26(32(37)40-2)14-17-30(29)41-27-7-5-6-22(19-27)21-33/h5-17,19-20,34H,3-4,18H2,1-2H3,(H,35,36).
What are the key properties of methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate?
methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate has a molecular weight of 583.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-(butylsulfamoyl)phenyl]benzoyl]amino]-4-(3-cyanophenoxy)benzoate is sourced from PubChem (CID 140579118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).