N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide

C19H18N2O3S — CID 167791280

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C19H18N2O3S/c20-10-14-5-7-15(8-6-14)12-25(23,24)13-19(22)21-11-17-9-16-3-1-2-4-18(16)17/h1-8,17H,9,11-13H2,(H,21,22)
InChIKeyMLUHEXJSTLEERU-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.93
Rot. Bonds6

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide (PubChem CID 167791280) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
PubChem CID167791280
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C19H18N2O3S/c20-10-14-5-7-15(8-6-14)12-25(23,24)13-19(22)21-11-17-9-16-3-1-2-4-18(16)17/h1-8,17H,9,11-13H2,(H,21,22)
InChIKeyMLUHEXJSTLEERU-UHFFFAOYSA-N
XLogP1.93
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51955656
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61115929
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanocyclobutane-1-carboxamide
CID 78995107
2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
CID 55763584
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-phenylacetamide
CID 66408451
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-ethylbutanamide
CID 66408882
N-[(4-chlorophenyl)-phenylmethyl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55756422
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
N'-[2-[(4-cyanophenyl)methylsulfonyl]acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 55788905

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide (CID 167791280) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide is N#Cc1ccc(CS(=O)(=O)CC(=O)NCC2Cc3ccccc32)cc1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide?
The InChIKey is MLUHEXJSTLEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c20-10-14-5-7-15(8-6-14)12-25(23,24)13-19(22)21-11-17-9-16-3-1-2-4-18(16)17/h1-8,17H,9,11-13H2,(H,21,22).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide has a molecular weight of 354.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 167791280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).