N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide

C24H21NO2S — CID 59770156

IUPACN-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3[C@H]3C[C@H]3c3ccccc32)c1
InChIInChI=1S/C24H21NO2S/c1-28(26,27)25-17-8-6-7-16(13-17)14-22-18-9-2-4-11-20(18)23-15-24(23)21-12-5-3-10-19(21)22/h2-14,23-25H,15H2,1H3/b22-14-/t23-,24+/m0/s1
InChIKeyJXAPLNLODKDALA-NFSPBSMJSA-N
MW387.50 g/mol
LogP5.23
Rot. Bonds3

About N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide

N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide (PubChem CID 59770156) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
PubChem CID59770156
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC NameN-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3[C@H]3C[C@H]3c3ccccc32)c1
InChIInChI=1S/C24H21NO2S/c1-28(26,27)25-17-8-6-7-16(13-17)14-22-18-9-2-4-11-20(18)23-15-24(23)21-12-5-3-10-19(21)22/h2-14,23-25H,15H2,1H3/b22-14-/t23-,24+/m0/s1
InChIKeyJXAPLNLODKDALA-NFSPBSMJSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide (CID 59770156) is N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3[C@H]3C[C@H]3c3ccccc32)c1.
What is the InChIKey of N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide?
The InChIKey is JXAPLNLODKDALA-NFSPBSMJSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-28(26,27)25-17-8-6-7-16(13-17)14-22-18-9-2-4-11-20(18)23-15-24(23)21-12-5-3-10-19(21)22/h2-14,23-25H,15H2,1H3/b22-14-/t23-,24+/m0/s1.
What are the key properties of N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide?
N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide has a molecular weight of 387.50 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).