N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide

C15H20BrNO2S2 — CID 141094622

IUPACN-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C(CC)CBr)S(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H20BrNO2S2/c1-3-9-17(13(4-2)11-16)21(18,19)15-10-12-7-5-6-8-14(12)20-15/h5-8,10,13H,3-4,9,11H2,1-2H3
InChIKeyXWAYXNBHFUDFFZ-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.48
Rot. Bonds7

About N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide

N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 141094622) has the molecular formula C15H20BrNO2S2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID141094622
Molecular FormulaC15H20BrNO2S2
Molecular Weight390.37 g/mol
Exact Mass389.01
IUPAC NameN-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C(CC)CBr)S(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H20BrNO2S2/c1-3-9-17(13(4-2)11-16)21(18,19)15-10-12-7-5-6-8-14(12)20-15/h5-8,10,13H,3-4,9,11H2,1-2H3
InChIKeyXWAYXNBHFUDFFZ-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide (CID 141094622) is N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(C(CC)CBr)S(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is XWAYXNBHFUDFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S2/c1-3-9-17(13(4-2)11-16)21(18,19)15-10-12-7-5-6-8-14(12)20-15/h5-8,10,13H,3-4,9,11H2,1-2H3.
What are the key properties of N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide?
N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 390.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 141094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).