N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide

C21H21ClN2O2S2 — CID 54244246

IUPACN-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide
SMILESCN1CCc2ccc(Cl)c3sc(CNS(=O)(=O)C=Cc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O2S2/c1-24-11-9-16-7-8-18(22)21-20(16)17(14-24)19(27-21)13-23-28(25,26)12-10-15-5-3-2-4-6-15/h2-8,10,12,23H,9,11,13-14H2,1H3
InChIKeyQSCXLLARAFTHNX-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.63
Rot. Bonds5

About N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide

N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide (PubChem CID 54244246) has the molecular formula C21H21ClN2O2S2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide
PubChem CID54244246
Molecular FormulaC21H21ClN2O2S2
Molecular Weight433.00 g/mol
Exact Mass432.07
IUPAC NameN-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide
SMILESCN1CCc2ccc(Cl)c3sc(CNS(=O)(=O)C=Cc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O2S2/c1-24-11-9-16-7-8-18(22)21-20(16)17(14-24)19(27-21)13-23-28(25,26)12-10-15-5-3-2-4-6-15/h2-8,10,12,23H,9,11,13-14H2,1H3
InChIKeyQSCXLLARAFTHNX-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide?
The IUPAC name of N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide (CID 54244246) is N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide is CN1CCc2ccc(Cl)c3sc(CNS(=O)(=O)C=Cc4ccccc4)c(c23)C1.
What is the InChIKey of N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide?
The InChIKey is QSCXLLARAFTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S2/c1-24-11-9-16-7-8-18(22)21-20(16)17(14-24)19(27-21)13-23-28(25,26)12-10-15-5-3-2-4-6-15/h2-8,10,12,23H,9,11,13-14H2,1H3.
What are the key properties of N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide?
N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide has a molecular weight of 433.00 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 54244246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).