4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide

C24H27N3O5S2 — CID 151178844

IUPAC4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C24H27N3O5S2/c1-22(2,3)16-5-10-19(21(28)26-24-12-23(13-24,14-24)15-25)20(11-16)27-34(31,32)18-8-6-17(7-9-18)33(4,29)30/h5-11,27H,12-14H2,1-4H3,(H,26,28)
InChIKeyNDVZETFZCLNQLS-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.36
Rot. Bonds6

About 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide

4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide (PubChem CID 151178844) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide
PubChem CID151178844
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C24H27N3O5S2/c1-22(2,3)16-5-10-19(21(28)26-24-12-23(13-24,14-24)15-25)20(11-16)27-34(31,32)18-8-6-17(7-9-18)33(4,29)30/h5-11,27H,12-14H2,1-4H3,(H,26,28)
InChIKeyNDVZETFZCLNQLS-UHFFFAOYSA-N
XLogP3.36
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide with MolForge

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Related Compounds

N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 161268389
[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 153282128
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
CID 146747386
[4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 158883765
N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
4-fluoro-2-[(4-methylsulfanylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 162613920
methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 157128382
2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 150717777
N-(1-cyanocyclopentyl)-4-methylsulfonylbenzamide
CID 60665986
2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]-4-methyl-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 158071766
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide?
The IUPAC name of 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide (CID 151178844) is 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide is CC(C)(C)c1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide?
The InChIKey is NDVZETFZCLNQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-22(2,3)16-5-10-19(21(28)26-24-12-23(13-24,14-24)15-25)20(11-16)27-34(31,32)18-8-6-17(7-9-18)33(4,29)30/h5-11,27H,12-14H2,1-4H3,(H,26,28).
What are the key properties of 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide?
4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 151178844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).