4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide

C27H28N4O3S — CID 155373284

IUPAC4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(Oc3ccc(C#N)cc3SNC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)29-26(33)30-35-24-15-18(17-28)9-14-23(24)34-22-8-6-7-21(16-22)19-10-12-20(13-11-19)25(32)31(4)5/h6-16H,1-5H3,(H2,29,30,33)
InChIKeyXMUGYYKDUOQWHR-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.82
Rot. Bonds6

About 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide

4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide (PubChem CID 155373284) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
PubChem CID155373284
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(Oc3ccc(C#N)cc3SNC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)29-26(33)30-35-24-15-18(17-28)9-14-23(24)34-22-8-6-7-21(16-22)19-10-12-20(13-11-19)25(32)31(4)5/h6-16H,1-5H3,(H2,29,30,33)
InChIKeyXMUGYYKDUOQWHR-UHFFFAOYSA-N
XLogP5.82
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228
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
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
CID 71815220
4-[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]-N,N-dimethylbenzamide
CID 56709051
1-(1,3-benzoxazol-4-yl)-3-(5-cyano-2-methoxyphenyl)sulfanylurea
CID 87944419
3-amino-4-(3-cyanophenoxy)-N-methylbenzamide
CID 78984165
4-(3-cyanophenyl)-N-(dicyclopropylmethyl)-N-methylbenzamide
CID 119061327
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 158947361

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide (CID 155373284) is 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cccc(Oc3ccc(C#N)cc3SNC(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide?
The InChIKey is XMUGYYKDUOQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-27(2,3)29-26(33)30-35-24-15-18(17-28)9-14-23(24)34-22-8-6-7-21(16-22)19-10-12-20(13-11-19)25(32)31(4)5/h6-16H,1-5H3,(H2,29,30,33).
What are the key properties of 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide?
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide has a molecular weight of 488.61 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155373284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).