methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate

C24H27N3O8S — CID 71815931

IUPACmethyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H27N3O8S/c1-24(2,3)25-23(29)26-36(32,33)21-16-18(27(30)31)13-14-20(21)35-19-11-8-10-17(15-19)9-6-5-7-12-22(28)34-4/h8,10-11,13-16H,5,7,12H2,1-4H3,(H2,25,26,29)
InChIKeyPRSUVCSYBYZYOF-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.87
Rot. Bonds8

About methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate

methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate (PubChem CID 71815931) has the molecular formula C24H27N3O8S and a molecular weight of 517.56 g/mol. Its IUPAC name is methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
PubChem CID71815931
Molecular FormulaC24H27N3O8S
Molecular Weight517.56 g/mol
Exact Mass517.15
IUPAC Namemethyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H27N3O8S/c1-24(2,3)25-23(29)26-36(32,33)21-16-18(27(30)31)13-14-20(21)35-19-11-8-10-17(15-19)9-6-5-7-12-22(28)34-4/h8,10-11,13-16H,5,7,12H2,1-4H3,(H2,25,26,29)
InChIKeyPRSUVCSYBYZYOF-UHFFFAOYSA-N
XLogP3.87
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
CID 71815220
1-cyclohexyl-3-[2-[3-(4-methylphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 71815933
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
CID 174623314
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 71815862
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate (CID 71815931) is methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1.
What is the InChIKey of methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate?
The InChIKey is PRSUVCSYBYZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8S/c1-24(2,3)25-23(29)26-36(32,33)21-16-18(27(30)31)13-14-20(21)35-19-11-8-10-17(15-19)9-6-5-7-12-22(28)34-4/h8,10-11,13-16H,5,7,12H2,1-4H3,(H2,25,26,29).
What are the key properties of methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate?
methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate has a molecular weight of 517.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate is sourced from PubChem (CID 71815931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).