5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C22H20ClFN4O3S — CID 11397365

IUPAC5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C(F)(C2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-28(2)21-26-20(31-27-21)22(24,32(29,30)15-6-4-3-5-7-15)13-10-16-17-12-14(23)8-9-18(17)25-19(16)11-13/h3-9,12-13,25H,10-11H2,1-2H3
InChIKeyLIBSEWDVSYHTJA-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.28
Rot. Bonds5

About 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 11397365) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID11397365
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C(F)(C2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-28(2)21-26-20(31-27-21)22(24,32(29,30)15-6-4-3-5-7-15)13-10-16-17-12-14(23)8-9-18(17)25-19(16)11-13/h3-9,12-13,25H,10-11H2,1-2H3
InChIKeyLIBSEWDVSYHTJA-UHFFFAOYSA-N
XLogP4.28
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one
CID 67267180
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
CID 11328475
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
CID 11315631
methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
CID 11442450
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 141123679
2-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)methyl]-5-fluoro-1,3,4-oxadiazole
CID 67011558
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-(benzenesulfonyl)-2-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)propanoic acid
CID 161242818
methyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(3,4-difluorophenyl)sulfonyl-2-fluoroacetate
CID 11236788
[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
CID 150069448
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetic acid
CID 71384182
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
CID 23470301

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 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) is 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is CN(C)c1noc(C(F)(C2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is LIBSEWDVSYHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-28(2)21-26-20(31-27-21)22(24,32(29,30)15-6-4-3-5-7-15)13-10-16-17-12-14(23)8-9-18(17)25-19(16)11-13/h3-9,12-13,25H,10-11H2,1-2H3.
What are the key properties of 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 474.95 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-fluoromethyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 11397365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).