N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide

C21H25BrN2O2S — CID 1260202

IUPACN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-14-18(19-13-16(22)7-10-20(19)24-14)11-12-23-27(25,26)17-8-5-15(6-9-17)21(2,3)4/h5-10,13,23-24H,11-12H2,1-4H3
InChIKeyMCLKKSWVWHDIPJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.06
Rot. Bonds5

About N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide

N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide (PubChem CID 1260202) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide
PubChem CID1260202
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC NameN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-14-18(19-13-16(22)7-10-20(19)24-14)11-12-23-27(25,26)17-8-5-15(6-9-17)21(2,3)4/h5-10,13,23-24H,11-12H2,1-4H3
InChIKeyMCLKKSWVWHDIPJ-UHFFFAOYSA-N
XLogP5.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide
CID 122655775
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-ethoxynaphthalene-1-sulfonamide
CID 1261012
4-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3964819
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 113086277
4-bromo-N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110641583
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113086252
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 3314633
4-chloro-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methoxybenzenesulfonamide
CID 1260172
4-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113086165
4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
CID 82502209
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]methanesulfonamide
CID 113086047

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide (CID 1260202) is N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide is Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is MCLKKSWVWHDIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-14-18(19-13-16(22)7-10-20(19)24-14)11-12-23-27(25,26)17-8-5-15(6-9-17)21(2,3)4/h5-10,13,23-24H,11-12H2,1-4H3.
What are the key properties of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide?
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 449.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 1260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).