N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide

C20H21BrN2O3S — CID 132528764

IUPACN-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccn(C(=O)C(C)(C)C)c23)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-13-5-7-16(8-6-13)27(25,26)22-17-12-15(21)11-14-9-10-23(18(14)17)19(24)20(2,3)4/h5-12,22H,1-4H3
InChIKeyKTLRJNSMMPLZOU-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.20
Rot. Bonds3

About N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide

N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide (PubChem CID 132528764) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide
PubChem CID132528764
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC NameN-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccn(C(=O)C(C)(C)C)c23)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-13-5-7-16(8-6-13)27(25,26)22-17-12-15(21)11-14-9-10-23(18(14)17)19(24)20(2,3)4/h5-12,22H,1-4H3
InChIKeyKTLRJNSMMPLZOU-UHFFFAOYSA-N
XLogP5.20
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide (CID 132528764) is N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)cc3ccn(C(=O)C(C)(C)C)c23)cc1.
What is the InChIKey of N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide?
The InChIKey is KTLRJNSMMPLZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-13-5-7-16(8-6-13)27(25,26)22-17-12-15(21)11-14-9-10-23(18(14)17)19(24)20(2,3)4/h5-12,22H,1-4H3.
What are the key properties of N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide?
N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide has a molecular weight of 449.37 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-(2,2-dimethylpropanoyl)indol-7-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132528764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).