N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide

C21H19FN2O2S2 — CID 90947438

IUPACN-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCc1nc2c(s1)C(=Cc1cccc(NS(C)(=O)=O)c1)c1ccc(F)cc1CC2
InChIInChI=1S/C21H19FN2O2S2/c1-13-23-20-9-6-15-12-16(22)7-8-18(15)19(21(20)27-13)11-14-4-3-5-17(10-14)24-28(2,25)26/h3-5,7-8,10-12,24H,6,9H2,1-2H3
InChIKeyROCRIEIKUMEQHC-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.65
Rot. Bonds3

About N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 90947438) has the molecular formula C21H19FN2O2S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID90947438
Molecular FormulaC21H19FN2O2S2
Molecular Weight414.53 g/mol
Exact Mass414.09
IUPAC NameN-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCc1nc2c(s1)C(=Cc1cccc(NS(C)(=O)=O)c1)c1ccc(F)cc1CC2
InChIInChI=1S/C21H19FN2O2S2/c1-13-23-20-9-6-15-12-16(22)7-8-18(15)19(21(20)27-13)11-14-4-3-5-17(10-14)24-28(2,25)26/h3-5,7-8,10-12,24H,6,9H2,1-2H3
InChIKeyROCRIEIKUMEQHC-UHFFFAOYSA-N
XLogP4.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide (CID 90947438) is N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide is Cc1nc2c(s1)C(=Cc1cccc(NS(C)(=O)=O)c1)c1ccc(F)cc1CC2.
What is the InChIKey of N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is ROCRIEIKUMEQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S2/c1-13-23-20-9-6-15-12-16(22)7-8-18(15)19(21(20)27-13)11-14-4-3-5-17(10-14)24-28(2,25)26/h3-5,7-8,10-12,24H,6,9H2,1-2H3.
What are the key properties of N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(12-fluoro-5-methyl-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90947438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).