5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide

C23H28ClF2N3O3S — CID 162613957

IUPAC5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide
SMILESC=C(C)C(F)(F)CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)NC12CCCC(C1)C(C#N)CC2
InChIInChI=1S/C23H28ClF2N3O3S/c1-15(2)23(25,26)10-11-33(31,32)29-20-6-5-18(24)12-19(20)21(30)28-22-8-3-4-16(13-22)17(14-27)7-9-22/h5-6,12,16-17,29H,1,3-4,7-11,13H2,2H3,(H,28,30)
InChIKeyTVUPGQBFPUUZEZ-UHFFFAOYSA-N
MW500.01 g/mol
LogP5.28
Rot. Bonds8

About 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide

5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide (PubChem CID 162613957) has the molecular formula C23H28ClF2N3O3S and a molecular weight of 500.01 g/mol. Its IUPAC name is 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide
PubChem CID162613957
Molecular FormulaC23H28ClF2N3O3S
Molecular Weight500.01 g/mol
Exact Mass499.15
IUPAC Name5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide
SMILESC=C(C)C(F)(F)CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)NC12CCCC(C1)C(C#N)CC2
InChIInChI=1S/C23H28ClF2N3O3S/c1-15(2)23(25,26)10-11-33(31,32)29-20-6-5-18(24)12-19(20)21(30)28-22-8-3-4-16(13-22)17(14-27)7-9-22/h5-6,12,16-17,29H,1,3-4,7-11,13H2,2H3,(H,28,30)
InChIKeyTVUPGQBFPUUZEZ-UHFFFAOYSA-N
XLogP5.28
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 150330074
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CID 62527722
5-chloro-N-(cyclobutylmethyl)-2-(methanesulfonamido)benzamide
CID 49194436
5-chloro-2-hydrazinyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106218313
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
4-chloro-2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62526326
2-(benzylsulfonylamino)-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)benzamide
CID 150709311
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
5-chloro-2-(2-ethoxyethylsulfonylamino)benzoic acid
CID 55174298
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282120
2,5-dichloro-N-(2-cyanocyclopentyl)benzamide
CID 55152720

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide?
The IUPAC name of 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide (CID 162613957) is 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide.
What is the SMILES notation for 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide?
The canonical SMILES for 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide is C=C(C)C(F)(F)CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)NC12CCCC(C1)C(C#N)CC2.
What is the InChIKey of 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide?
The InChIKey is TVUPGQBFPUUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N3O3S/c1-15(2)23(25,26)10-11-33(31,32)29-20-6-5-18(24)12-19(20)21(30)28-22-8-3-4-16(13-22)17(14-27)7-9-22/h5-6,12,16-17,29H,1,3-4,7-11,13H2,2H3,(H,28,30).
What are the key properties of 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide?
5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide has a molecular weight of 500.01 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-cyano-1-bicyclo[3.3.1]nonanyl)-2-[(3,3-difluoro-4-methylpent-4-enyl)sulfonylamino]benzamide is sourced from PubChem (CID 162613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).