2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile

C20H16ClFN2O2S — CID 11315631

IUPAC2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
SMILESN#CC(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16ClFN2O2S/c21-14-7-9-18-17(11-14)16-8-6-13(10-19(16)24-18)20(22,12-23)27(25,26)15-4-2-1-3-5-15/h1-5,7,9,11,13,24H,6,8,10H2
InChIKeyLVBGLUIYTGZQAA-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.59
Rot. Bonds3

About 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile

2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile (PubChem CID 11315631) has the molecular formula C20H16ClFN2O2S and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
PubChem CID11315631
Molecular FormulaC20H16ClFN2O2S
Molecular Weight402.88 g/mol
Exact Mass402.06
IUPAC Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
SMILESN#CC(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16ClFN2O2S/c21-14-7-9-18-17(11-14)16-8-6-13(10-19(16)24-18)20(22,12-23)27(25,26)15-4-2-1-3-5-15/h1-5,7,9,11,13,24H,6,8,10H2
InChIKeyLVBGLUIYTGZQAA-UHFFFAOYSA-N
XLogP4.59
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide
CID 67011783
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 141123679
methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
CID 11236788
5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 11397365
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
CID 11442450
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
CID 11328475
[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
CID 150069448
2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
CID 23463663
diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
CID 45039002
2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
CID 67011558
6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide
CID 11638914

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile (CID 11315631) is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile is N#CC(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile?
The InChIKey is LVBGLUIYTGZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S/c21-14-7-9-18-17(11-14)16-8-6-13(10-19(16)24-18)20(22,12-23)27(25,26)15-4-2-1-3-5-15/h1-5,7,9,11,13,24H,6,8,10H2.
What are the key properties of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile?
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile has a molecular weight of 402.88 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile is sourced from PubChem (CID 11315631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).