3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide

C26H29N3O6S — CID 71815220

IUPAC3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2cccc(-c3ccc(OC)cc3)c2)c(S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H29N3O6S/c1-26(2,3)28-25(31)29-36(32,33)23-16-19(24(30)27-4)11-14-22(23)35-21-8-6-7-18(15-21)17-9-12-20(34-5)13-10-17/h6-16H,1-5H3,(H,27,30)(H2,28,29,31)
InChIKeyRESLKZIBVKVVGA-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.30
Rot. Bonds7

About 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide

3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide (PubChem CID 71815220) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
PubChem CID71815220
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2cccc(-c3ccc(OC)cc3)c2)c(S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H29N3O6S/c1-26(2,3)28-25(31)29-36(32,33)23-16-19(24(30)27-4)11-14-22(23)35-21-8-6-7-18(15-21)17-9-12-20(34-5)13-10-17/h6-16H,1-5H3,(H,27,30)(H2,28,29,31)
InChIKeyRESLKZIBVKVVGA-UHFFFAOYSA-N
XLogP4.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 158698872
azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
CID 158189694
1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane
CID 158862085
1-[5-bromo-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-3-tert-butylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-(2-methoxy-1,3-thiazol-4-yl)phenyl]sulfonylurea;methane;tributyl-(2-methoxy-1,3-thiazol-4-yl)stannane
CID 162063489
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
CID 71815931
1-cyclohexyl-3-[2-[3-(4-methylphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 71815933
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228
3-(tert-butylsulfamoyl)-N-[2-(3-fluorophenoxy)phenyl]-4-methoxybenzamide
CID 55981707

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide?
The IUPAC name of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide (CID 71815220) is 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide.
What is the SMILES notation for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide?
The canonical SMILES for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2cccc(-c3ccc(OC)cc3)c2)c(S(=O)(=O)NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide?
The InChIKey is RESLKZIBVKVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-26(2,3)28-25(31)29-36(32,33)23-16-19(24(30)27-4)11-14-22(23)35-21-8-6-7-18(15-21)17-9-12-20(34-5)13-10-17/h6-16H,1-5H3,(H,27,30)(H2,28,29,31).
What are the key properties of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide?
3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide has a molecular weight of 511.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide is sourced from PubChem (CID 71815220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).