N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C22H24BrN3O2S — CID 25205302

IUPACN-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cn1cc(C#N)c2cc(Br)ccc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H24BrN3O2S/c1-5-19(25-29(27,28)22-15(3)8-14(2)9-16(22)4)13-26-12-17(11-24)20-10-18(23)6-7-21(20)26/h6-10,12,19,25H,5,13H2,1-4H3/t19-/m0/s1
InChIKeyJNHACGSYBWGWCP-IBGZPJMESA-N
MW474.42 g/mol
LogP4.96
Rot. Bonds6

About N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25205302) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25205302
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC NameN-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cn1cc(C#N)c2cc(Br)ccc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H24BrN3O2S/c1-5-19(25-29(27,28)22-15(3)8-14(2)9-16(22)4)13-26-12-17(11-24)20-10-18(23)6-7-21(20)26/h6-10,12,19,25H,5,13H2,1-4H3/t19-/m0/s1
InChIKeyJNHACGSYBWGWCP-IBGZPJMESA-N
XLogP4.96
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25205302) is N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@@H](Cn1cc(C#N)c2cc(Br)ccc21)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JNHACGSYBWGWCP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-5-19(25-29(27,28)22-15(3)8-14(2)9-16(22)4)13-26-12-17(11-24)20-10-18(23)6-7-21(20)26/h6-10,12,19,25H,5,13H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 474.42 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).