4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide

C17H17BrN2O2S — CID 2737664

IUPAC4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(CBr)cc1
InChIInChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
InChIKeyFHDWKBODRXIYFC-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.58
Rot. Bonds6

About 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide

4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide (PubChem CID 2737664) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
PubChem CID2737664
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(CBr)cc1
InChIInChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
InChIKeyFHDWKBODRXIYFC-UHFFFAOYSA-N
XLogP3.58
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25039281
4-[2-(1H-indol-3-yl)ethylsulfamoyl]-N-phenylbenzamide
CID 58615628
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
N-cyclopropyl-4-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109058300
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 35539650
N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2991494
3-(benzenesulfonamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 27644763
3-[(4-fluorophenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 18107802
2,6-difluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 25035880
1,1,1-trifluoro-N-[2-(1H-indol-3-yl)ethyl]methanesulfonamide
CID 106386056
N'-[2-(1H-indol-3-yl)ethylsulfamoyl]ethane-1,2-diamine
CID 84760927

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide (CID 2737664) is 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is FHDWKBODRXIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2.
What are the key properties of 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 393.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2737664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).