12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide

C39H49NOS2 — CID 102215908

IUPAC12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide
SMILESO=C(CCCCCCCCCCCC1CC2C=CC1C2)Nc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1
InChIInChI=1S/C39H49NOS2/c41-39(21-15-7-5-3-1-2-4-6-10-16-34-25-31-22-23-35(34)26-31)40-36-27-32(29-42-37-17-11-8-12-18-37)24-33(28-36)30-43-38-19-13-9-14-20-38/h8-9,11-14,17-20,22-24,27-28,31,34-35H,1-7,10,15-16,21,25-26,29-30H2,(H,40,41)
InChIKeyWGKWLNNPFZTPIL-UHFFFAOYSA-N
MW611.96 g/mol
LogP11.71
Rot. Bonds19

About 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide

12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide (PubChem CID 102215908) has the molecular formula C39H49NOS2 and a molecular weight of 611.96 g/mol. Its IUPAC name is 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide.

Molecular Properties

Compound Name12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide
PubChem CID102215908
Molecular FormulaC39H49NOS2
Molecular Weight611.96 g/mol
Exact Mass611.33
IUPAC Name12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide
SMILESO=C(CCCCCCCCCCCC1CC2C=CC1C2)Nc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1
InChIInChI=1S/C39H49NOS2/c41-39(21-15-7-5-3-1-2-4-6-10-16-34-25-31-22-23-35(34)26-31)40-36-27-32(29-42-37-17-11-8-12-18-37)24-33(28-36)30-43-38-19-13-9-14-20-38/h8-9,11-14,17-20,22-24,27-28,31,34-35H,1-7,10,15-16,21,25-26,29-30H2,(H,40,41)
InChIKeyWGKWLNNPFZTPIL-UHFFFAOYSA-N
XLogP11.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]hept-5-enyl)-N-phenylacetamide
CID 134224964
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
bis[3,5-bis(phenylsulfanylmethyl)phenyl] (E)-docos-11-enedioate
CID 122232349
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
CID 86961330
cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 106320189
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840

Frequently Asked Questions

What is the IUPAC name of 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide?
The IUPAC name of 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide (CID 102215908) is 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide.
What is the SMILES notation for 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide?
The canonical SMILES for 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide is O=C(CCCCCCCCCCCC1CC2C=CC1C2)Nc1cc(CSc2ccccc2)cc(CSc2ccccc2)c1.
What is the InChIKey of 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide?
The InChIKey is WGKWLNNPFZTPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NOS2/c41-39(21-15-7-5-3-1-2-4-6-10-16-34-25-31-22-23-35(34)26-31)40-36-27-32(29-42-37-17-11-8-12-18-37)24-33(28-36)30-43-38-19-13-9-14-20-38/h8-9,11-14,17-20,22-24,27-28,31,34-35H,1-7,10,15-16,21,25-26,29-30H2,(H,40,41).
What are the key properties of 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide?
12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide has a molecular weight of 611.96 g/mol, XLogP of 11.71, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-bicyclo[2.2.1]hept-5-enyl)-N-[3,5-bis(phenylsulfanylmethyl)phenyl]dodecanamide is sourced from PubChem (CID 102215908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).