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

C17H17BrN2O2S — CID 134909039

IUPACN-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C17H17BrN2O2S/c1-12-2-5-15(6-3-12)23(21,22)20-9-8-13-11-19-17-7-4-14(18)10-16(13)17/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyKLCOLGVACJDFTQ-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.76
Rot. Bonds5

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

N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 134909039) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID134909039
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C17H17BrN2O2S/c1-12-2-5-15(6-3-12)23(21,22)20-9-8-13-11-19-17-7-4-14(18)10-16(13)17/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyKLCOLGVACJDFTQ-UHFFFAOYSA-N
XLogP3.76
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide (CID 134909039) is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KLCOLGVACJDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-12-2-5-15(6-3-12)23(21,22)20-9-8-13-11-19-17-7-4-14(18)10-16(13)17/h2-7,10-11,19-20H,8-9H2,1H3.
What are the key properties of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 393.31 g/mol, XLogP of 3.76, 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-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134909039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).