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

C18H19BrN2O2S — CID 135012100

IUPACN-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-13-4-7-16(8-5-13)24(22,23)21-10-2-3-14-12-20-18-9-6-15(19)11-17(14)18/h4-9,11-12,20-21H,2-3,10H2,1H3
InChIKeyIIAVJGDWBXTBPE-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.15
Rot. Bonds6

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

N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 135012100) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID135012100
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-13-4-7-16(8-5-13)24(22,23)21-10-2-3-14-12-20-18-9-6-15(19)11-17(14)18/h4-9,11-12,20-21H,2-3,10H2,1H3
InChIKeyIIAVJGDWBXTBPE-UHFFFAOYSA-N
XLogP4.15
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide (CID 135012100) is N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is IIAVJGDWBXTBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-13-4-7-16(8-5-13)24(22,23)21-10-2-3-14-12-20-18-9-6-15(19)11-17(14)18/h4-9,11-12,20-21H,2-3,10H2,1H3.
What are the key properties of N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide?
N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 407.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135012100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).