1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea

C48H50N6O14S2 — CID 158698872

IUPAC1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
SMILESCOc1ccc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/2C24H25N3O7S/c1-24(2,3)25-23(28)26-35(31,32)22-15-18(27(29)30)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;1-24(2,3)25-23(28)26-35(31,32)22-15-17(27(29)30)11-14-21(22)34-20-8-6-5-7-19(20)16-9-12-18(33-4)13-10-16/h2*5-15H,1-4H3,(H2,25,26,28)
InChIKeyIHGXSXAYCPAVQR-UHFFFAOYSA-N
MW999.09 g/mol
LogP9.70
Rot. Bonds14

About 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea (PubChem CID 158698872) has the molecular formula C48H50N6O14S2 and a molecular weight of 999.09 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
PubChem CID158698872
Molecular FormulaC48H50N6O14S2
Molecular Weight999.09 g/mol
Exact Mass998.28
IUPAC Name1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
SMILESCOc1ccc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/2C24H25N3O7S/c1-24(2,3)25-23(28)26-35(31,32)22-15-18(27(29)30)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;1-24(2,3)25-23(28)26-35(31,32)22-15-17(27(29)30)11-14-21(22)34-20-8-6-5-7-19(20)16-9-12-18(33-4)13-10-16/h2*5-15H,1-4H3,(H2,25,26,28)
InChIKeyIHGXSXAYCPAVQR-UHFFFAOYSA-N
XLogP9.70
TPSA273.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.09
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
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
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
methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
CID 71815931
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
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-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 71815862
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
CID 9309369

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea?
The IUPAC name of 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) is 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea is COc1ccc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea?
The InChIKey is IHGXSXAYCPAVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25N3O7S/c1-24(2,3)25-23(28)26-35(31,32)22-15-18(27(29)30)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;1-24(2,3)25-23(28)26-35(31,32)22-15-17(27(29)30)11-14-21(22)34-20-8-6-5-7-19(20)16-9-12-18(33-4)13-10-16/h2*5-15H,1-4H3,(H2,25,26,28).
What are the key properties of 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea has a molecular weight of 999.09 g/mol, XLogP of 9.70, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 158698872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).