N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide

C24H21N3O3S — CID 161268389

IUPACN-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide
SMILESCc1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C24H21N3O3S/c1-16-6-9-20(22(28)26-24-12-23(13-24,14-24)15-25)21(10-16)27-31(29,30)19-8-7-17-4-2-3-5-18(17)11-19/h2-11,27H,12-14H2,1H3,(H,26,28)
InChIKeyVDMKCNMHDFPLNQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.13
Rot. Bonds5

About N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide

N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide (PubChem CID 161268389) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide
PubChem CID161268389
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide
SMILESCc1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C24H21N3O3S/c1-16-6-9-20(22(28)26-24-12-23(13-24,14-24)15-25)21(10-16)27-31(29,30)19-8-7-17-4-2-3-5-18(17)11-19/h2-11,27H,12-14H2,1H3,(H,26,28)
InChIKeyVDMKCNMHDFPLNQ-UHFFFAOYSA-N
XLogP4.13
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 158883765
2-[(6-methylnaphthalen-2-yl)sulfonylamino]benzoate
CID 7573844
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
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
N-(2-methylphenyl)naphthalene-2-sulfonamide
CID 3308551
N-(3-methylphenyl)naphthalene-2-sulfonamide
CID 965256
2-(naphthalen-2-ylsulfonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2219459
N-butyl-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 2219434
N-[(2R)-butan-2-yl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 1289488
N-(3,5-dimethylphenyl)naphthalene-2-sulfonamide
CID 874153
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide (CID 161268389) is N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide is Cc1ccc(C(=O)NC23CC(C#N)(C2)C3)c(NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide?
The InChIKey is VDMKCNMHDFPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16-6-9-20(22(28)26-24-12-23(13-24,14-24)15-25)21(10-16)27-31(29,30)19-8-7-17-4-2-3-5-18(17)11-19/h2-11,27H,12-14H2,1H3,(H,26,28).
What are the key properties of N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide?
N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-methyl-2-(naphthalen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 161268389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).