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

C17H16BrClN2O2S — CID 122655775

IUPACN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16BrClN2O2S/c1-11-15(16-10-12(18)2-7-17(16)21-11)8-9-20-24(22,23)14-5-3-13(19)4-6-14/h2-7,10,20-21H,8-9H2,1H3
InChIKeyDUAUSVMXSCWTHA-UHFFFAOYSA-N
MW427.75 g/mol
LogP4.41
Rot. Bonds5

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

N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide (PubChem CID 122655775) has the molecular formula C17H16BrClN2O2S and a molecular weight of 427.75 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide
PubChem CID122655775
Molecular FormulaC17H16BrClN2O2S
Molecular Weight427.75 g/mol
Exact Mass425.98
IUPAC NameN-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16BrClN2O2S/c1-11-15(16-10-12(18)2-7-17(16)21-11)8-9-20-24(22,23)14-5-3-13(19)4-6-14/h2-7,10,20-21H,8-9H2,1H3
InChIKeyDUAUSVMXSCWTHA-UHFFFAOYSA-N
XLogP4.41
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.75
LogP ≤ 54.41
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-tert-butylbenzenesulfonamide
CID 1260202
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]methanesulfonamide
CID 113086047
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]ethanesulfonamide
CID 113086048
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-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
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-ethoxynaphthalene-1-sulfonamide
CID 1261012
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005
4-chloro-3-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2239852
5-chloro-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiophene-2-sulfonamide
CID 113086266
4-bromo-N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110641583

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide (CID 122655775) is N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide is Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is DUAUSVMXSCWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2S/c1-11-15(16-10-12(18)2-7-17(16)21-11)8-9-20-24(22,23)14-5-3-13(19)4-6-14/h2-7,10,20-21H,8-9H2,1H3.
What are the key properties of N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide?
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 427.75 g/mol, XLogP of 4.41, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 122655775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).