N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide

C20H22BrNO2S2 — CID 66906839

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide
SMILESCCCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22BrNO2S2/c1-2-3-4-10-15-22(26(23,24)16-11-6-5-7-12-16)20-19(21)17-13-8-9-14-18(17)25-20/h5-9,11-14H,2-4,10,15H2,1H3
InChIKeyFKVLWRCNVFJCHB-UHFFFAOYSA-N
MW452.44 g/mol
LogP6.44
Rot. Bonds8

About N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide (PubChem CID 66906839) has the molecular formula C20H22BrNO2S2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide
PubChem CID66906839
Molecular FormulaC20H22BrNO2S2
Molecular Weight452.44 g/mol
Exact Mass451.03
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide
SMILESCCCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22BrNO2S2/c1-2-3-4-10-15-22(26(23,24)16-11-6-5-7-12-16)20-19(21)17-13-8-9-14-18(17)25-20/h5-9,11-14H,2-4,10,15H2,1H3
InChIKeyFKVLWRCNVFJCHB-UHFFFAOYSA-N
XLogP6.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide (CID 66906839) is N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide is CCCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide?
The InChIKey is FKVLWRCNVFJCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2S2/c1-2-3-4-10-15-22(26(23,24)16-11-6-5-7-12-16)20-19(21)17-13-8-9-14-18(17)25-20/h5-9,11-14H,2-4,10,15H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide has a molecular weight of 452.44 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide is sourced from PubChem (CID 66906839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).