N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide

C22H19ClN2O2S — CID 76837851

IUPACN-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccc(Cl)cc3CCc3ncccc32)c1
InChIInChI=1S/C22H19ClN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3
InChIKeyHMFZVAPIHDDLRM-UHFFFAOYSA-N
MW410.93 g/mol
LogP4.79
Rot. Bonds3

About N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 76837851) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID76837851
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccc(Cl)cc3CCc3ncccc32)c1
InChIInChI=1S/C22H19ClN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3
InChIKeyHMFZVAPIHDDLRM-UHFFFAOYSA-N
XLogP4.79
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
CID 59770518
N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770330
N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837882
N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770061
4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide
CID 59770556
N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 58613410
N-[3-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770305
N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 72556948
methyl 2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 72556989
methyl (2Z)-2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 59770086
N-[3-[(Z)-(14-chloro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
CID 58613447
N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837869

Frequently Asked Questions

What is the IUPAC name of N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide (CID 76837851) is N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C=C2c3ccc(Cl)cc3CCc3ncccc32)c1.
What is the InChIKey of N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is HMFZVAPIHDDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3.
What are the key properties of N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 410.93 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76837851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).