2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine

C19H19BrF2N2O2S — CID 69361965

IUPAC2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(F)cc(F)c32)c(Br)c1
InChIInChI=1S/C19H19BrF2N2O2S/c1-12-4-5-18(16(20)8-12)27(25,26)24-11-13(6-7-23(2)3)15-9-14(21)10-17(22)19(15)24/h4-5,8-11H,6-7H2,1-3H3
InChIKeyDAEHYLQGKJUWRO-UHFFFAOYSA-N
MW457.34 g/mol
LogP4.33
Rot. Bonds5

About 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine

2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine (PubChem CID 69361965) has the molecular formula C19H19BrF2N2O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine
PubChem CID69361965
Molecular FormulaC19H19BrF2N2O2S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(F)cc(F)c32)c(Br)c1
InChIInChI=1S/C19H19BrF2N2O2S/c1-12-4-5-18(16(20)8-12)27(25,26)24-11-13(6-7-23(2)3)15-9-14(21)10-17(22)19(15)24/h4-5,8-11H,6-7H2,1-3H3
InChIKeyDAEHYLQGKJUWRO-UHFFFAOYSA-N
XLogP4.33
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 158503491
2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine
CID 69362890
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2-bromo-N-(4-bromo-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 65436218
2-bromo-N-(2-chloro-4,6-difluorophenyl)-4-methylbenzenesulfonamide
CID 82888797
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
2-[5,7-dibromo-1-(2-bromophenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 10483353
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 107593575
N-(2-aminoethyl)-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 114231124
2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine
CID 68693045

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine (CID 69361965) is 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine is Cc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(F)cc(F)c32)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine?
The InChIKey is DAEHYLQGKJUWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O2S/c1-12-4-5-18(16(20)8-12)27(25,26)24-11-13(6-7-23(2)3)15-9-14(21)10-17(22)19(15)24/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine?
2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine has a molecular weight of 457.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 69361965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).