1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine

C18H18BrFN2O2S2 — CID 69407660

IUPAC1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCC(Sc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(F)cc12)N(C)C
InChIInChI=1S/C18H18BrFN2O2S2/c1-12(21(2)3)25-17-11-22(16-9-8-13(20)10-14(16)17)26(23,24)18-7-5-4-6-15(18)19/h4-12H,1-3H3
InChIKeyVDTXGXSHNRPUHU-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.78
Rot. Bonds5

About 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine

1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 69407660) has the molecular formula C18H18BrFN2O2S2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID69407660
Molecular FormulaC18H18BrFN2O2S2
Molecular Weight457.39 g/mol
Exact Mass456.00
IUPAC Name1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCC(Sc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(F)cc12)N(C)C
InChIInChI=1S/C18H18BrFN2O2S2/c1-12(21(2)3)25-17-11-22(16-9-8-13(20)10-14(16)17)26(23,24)18-7-5-4-6-15(18)19/h4-12H,1-3H3
InChIKeyVDTXGXSHNRPUHU-UHFFFAOYSA-N
XLogP4.78
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407357
1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69408687
5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde
CID 87180207
1-[5-bromo-1-(2-bromophenyl)sulfonylindol-3-yl]-3-piperidin-1-ylpropan-1-ol
CID 69363497
1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852734
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
1-[1-(2-bromophenyl)sulfonylindol-3-yl]-3-piperidin-1-ylpropan-1-ol
CID 69363936
2-bromo-N-[1-(2-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 138999711
N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
CID 66852503
1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
CID 10480841
2-[5,7-dibromo-1-(2-bromophenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 10483353
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23657541

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine (CID 69407660) is 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine is CC(Sc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(F)cc12)N(C)C.
What is the InChIKey of 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is VDTXGXSHNRPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2S2/c1-12(21(2)3)25-17-11-22(16-9-8-13(20)10-14(16)17)26(23,24)18-7-5-4-6-15(18)19/h4-12H,1-3H3.
What are the key properties of 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine?
1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 457.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 69407660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).