N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide

C19H25N3O3S2 — CID 43071742

IUPACN-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide
SMILESCC(NS(=O)(=O)c1ccc(NC(=O)CSCC#N)cc1)C1CC2CCC1C2
InChIInChI=1S/C19H25N3O3S2/c1-13(18-11-14-2-3-15(18)10-14)22-27(24,25)17-6-4-16(5-7-17)21-19(23)12-26-9-8-20/h4-7,13-15,18,22H,2-3,9-12H2,1H3,(H,21,23)
InChIKeyONFOUAXXVISUPD-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.98
Rot. Bonds8

About N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide

N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide (PubChem CID 43071742) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide
PubChem CID43071742
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide
SMILESCC(NS(=O)(=O)c1ccc(NC(=O)CSCC#N)cc1)C1CC2CCC1C2
InChIInChI=1S/C19H25N3O3S2/c1-13(18-11-14-2-3-15(18)10-14)22-27(24,25)17-6-4-16(5-7-17)21-19(23)12-26-9-8-20/h4-7,13-15,18,22H,2-3,9-12H2,1H3,(H,21,23)
InChIKeyONFOUAXXVISUPD-UHFFFAOYSA-N
XLogP2.98
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-chlorophenyl)acetamide
CID 129376398
cis-(1S,2R)-N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 124838412
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 46512407
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 98377819
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 98512474

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide (CID 43071742) is N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide is CC(NS(=O)(=O)c1ccc(NC(=O)CSCC#N)cc1)C1CC2CCC1C2.
What is the InChIKey of N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is ONFOUAXXVISUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-13(18-11-14-2-3-15(18)10-14)22-27(24,25)17-6-4-16(5-7-17)21-19(23)12-26-9-8-20/h4-7,13-15,18,22H,2-3,9-12H2,1H3,(H,21,23).
What are the key properties of N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide?
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 407.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 43071742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).