3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide

C51H56N6O11S2 — CID 123899749

IUPAC3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(Oc3ccc(NCOc4ccc(-c5cccc(Oc6ccc(C(=O)N(C)C)cc6S(=O)(=O)NC(=O)NC(C)(C)C)c5)cc4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C51H56N6O11S2/c1-50(2,3)53-48(59)55-69(61,62)45-30-37(47(58)57(7)8)20-26-43(45)67-41-14-11-13-36(29-41)34-18-24-40(25-19-34)66-32-52-38-21-27-44(46(31-38)70(63,64)56-49(60)54-51(4,5)6)68-42-15-10-12-35(28-42)33-16-22-39(65-9)23-17-33/h10-31,52H,32H2,1-9H3,(H2,53,55,59)(H2,54,56,60)
InChIKeyCFUWXJPTQZURDI-UHFFFAOYSA-N
MW993.17 g/mol
LogP9.34
Rot. Bonds16

About 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide

3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 123899749) has the molecular formula C51H56N6O11S2 and a molecular weight of 993.17 g/mol. Its IUPAC name is 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
PubChem CID123899749
Molecular FormulaC51H56N6O11S2
Molecular Weight993.17 g/mol
Exact Mass992.34
IUPAC Name3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(Oc3ccc(NCOc4ccc(-c5cccc(Oc6ccc(C(=O)N(C)C)cc6S(=O)(=O)NC(=O)NC(C)(C)C)c5)cc4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C51H56N6O11S2/c1-50(2,3)53-48(59)55-69(61,62)45-30-37(47(58)57(7)8)20-26-43(45)67-41-14-11-13-36(29-41)34-18-24-40(25-19-34)66-32-52-38-21-27-44(46(31-38)70(63,64)56-49(60)54-51(4,5)6)68-42-15-10-12-35(28-42)33-16-22-39(65-9)23-17-33/h10-31,52H,32H2,1-9H3,(H2,53,55,59)(H2,54,56,60)
InChIKeyCFUWXJPTQZURDI-UHFFFAOYSA-N
XLogP9.34
TPSA219.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.17
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
CID 71815220
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
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
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
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
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
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
methyl 6-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]hex-5-ynoate
CID 71815931
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
4-[3-[4-cyano-2-(4,4-dimethyl-2-oxopentyl)sulfonylphenoxy]phenyl]-N,N-dimethylbenzamide;4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 160642827
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide (CID 123899749) is 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(Oc3ccc(NCOc4ccc(-c5cccc(Oc6ccc(C(=O)N(C)C)cc6S(=O)(=O)NC(=O)NC(C)(C)C)c5)cc4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is CFUWXJPTQZURDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N6O11S2/c1-50(2,3)53-48(59)55-69(61,62)45-30-37(47(58)57(7)8)20-26-43(45)67-41-14-11-13-36(29-41)34-18-24-40(25-19-34)66-32-52-38-21-27-44(46(31-38)70(63,64)56-49(60)54-51(4,5)6)68-42-15-10-12-35(28-42)33-16-22-39(65-9)23-17-33/h10-31,52H,32H2,1-9H3,(H2,53,55,59)(H2,54,56,60).
What are the key properties of 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide?
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 993.17 g/mol, XLogP of 9.34, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 123899749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).