4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid

C24H23N3O8S — CID 71815929

IUPAC4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23N3O8S/c1-24(2,3)25-23(30)26-36(33,34)21-14-18(27(31)32)11-12-20(21)35-19-6-4-5-17(13-19)15-7-9-16(10-8-15)22(28)29/h4-14H,1-3H3,(H,28,29)(H2,25,26,30)
InChIKeyFKFOTJBQNAGDAZ-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.54
Rot. Bonds7

About 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid

4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid (PubChem CID 71815929) has the molecular formula C24H23N3O8S and a molecular weight of 513.53 g/mol. Its IUPAC name is 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
PubChem CID71815929
Molecular FormulaC24H23N3O8S
Molecular Weight513.53 g/mol
Exact Mass513.12
IUPAC Name4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23N3O8S/c1-24(2,3)25-23(30)26-36(33,34)21-14-18(27(31)32)11-12-20(21)35-19-6-4-5-17(13-19)15-7-9-16(10-8-15)22(28)29/h4-14H,1-3H3,(H,28,29)(H2,25,26,30)
InChIKeyFKFOTJBQNAGDAZ-UHFFFAOYSA-N
XLogP4.54
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
CID 71815931
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
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-[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
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
CID 174623314
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid (CID 71815929) is 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid is CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid?
The InChIKey is FKFOTJBQNAGDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O8S/c1-24(2,3)25-23(30)26-36(33,34)21-14-18(27(31)32)11-12-20(21)35-19-6-4-5-17(13-19)15-7-9-16(10-8-15)22(28)29/h4-14H,1-3H3,(H,28,29)(H2,25,26,30).
What are the key properties of 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid?
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid has a molecular weight of 513.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid is sourced from PubChem (CID 71815929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).