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

C20H16ClFN2O2S2 — CID 58613362

IUPACN-[3-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3nc(Cl)sc32)c1
InChIInChI=1S/C20H16ClFN2O2S2/c1-28(25,26)24-15-4-2-3-12(9-15)10-17-16-7-6-14(22)11-13(16)5-8-18-19(17)27-20(21)23-18/h2-4,6-7,9-11,24H,5,8H2,1H3/b17-10-
InChIKeyYSYXXJKUYKSAFJ-YVLHZVERSA-N
MW434.95 g/mol
LogP4.99
Rot. Bonds3

About N-[3-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-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 58613362) has the molecular formula C20H16ClFN2O2S2 and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[3-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID58613362
Molecular FormulaC20H16ClFN2O2S2
Molecular Weight434.95 g/mol
Exact Mass434.03
IUPAC NameN-[3-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3nc(Cl)sc32)c1
InChIInChI=1S/C20H16ClFN2O2S2/c1-28(25,26)24-15-4-2-3-12(9-15)10-17-16-7-6-14(22)11-13(16)5-8-18-19(17)27-20(21)23-18/h2-4,6-7,9-11,24H,5,8H2,1H3/b17-10-
InChIKeyYSYXXJKUYKSAFJ-YVLHZVERSA-N
XLogP4.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide (CID 58613362) is N-[3-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3nc(Cl)sc32)c1.
What is the InChIKey of N-[3-[(Z)-(5-chloro-12-fluoro-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 YSYXXJKUYKSAFJ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S2/c1-28(25,26)24-15-4-2-3-12(9-15)10-17-16-7-6-14(22)11-13(16)5-8-18-19(17)27-20(21)23-18/h2-4,6-7,9-11,24H,5,8H2,1H3/b17-10-.
What are the key properties of N-[3-[(Z)-(5-chloro-12-fluoro-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-[(Z)-(5-chloro-12-fluoro-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 434.95 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(5-chloro-12-fluoro-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 58613362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).