N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide

C20H23BrN2O3S — CID 46504855

IUPACN-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N(CC)Cc3ccccc3)cc21
InChIInChI=1S/C20H23BrN2O3S/c1-3-20(24)23-11-10-16-12-17(21)19(13-18(16)23)27(25,26)22(4-2)14-15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyYWKJUKJMPDWUDI-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.96
Rot. Bonds6

About N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide

N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide (PubChem CID 46504855) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
PubChem CID46504855
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC NameN-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N(CC)Cc3ccccc3)cc21
InChIInChI=1S/C20H23BrN2O3S/c1-3-20(24)23-11-10-16-12-17(21)19(13-18(16)23)27(25,26)22(4-2)14-15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyYWKJUKJMPDWUDI-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504823
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N,N-diethylpropanamide
CID 46506133
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide
CID 46374671
N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 100791664
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 46504811
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 100797305
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
CID 46506114
ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504892
1-[2-(4-bromophenyl)acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765097
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide (CID 46504855) is N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N(CC)Cc3ccccc3)cc21.
What is the InChIKey of N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide?
The InChIKey is YWKJUKJMPDWUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-3-20(24)23-11-10-16-12-17(21)19(13-18(16)23)27(25,26)22(4-2)14-15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide?
N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide has a molecular weight of 451.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 46504855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).