N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide

C19H16BrNO2S2 — CID 66906682

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO2S2/c1-2-3-9-14-21(25(22,23)15-10-5-4-6-11-15)19-18(20)16-12-7-8-13-17(16)24-19/h4-8,10-13H,9,14H2,1H3
InChIKeyVRXLPUUEQOLUEJ-UHFFFAOYSA-N
MW434.38 g/mol
LogP5.27
Rot. Bonds5

About N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide (PubChem CID 66906682) has the molecular formula C19H16BrNO2S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide
PubChem CID66906682
Molecular FormulaC19H16BrNO2S2
Molecular Weight434.38 g/mol
Exact Mass432.98
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO2S2/c1-2-3-9-14-21(25(22,23)15-10-5-4-6-11-15)19-18(20)16-12-7-8-13-17(16)24-19/h4-8,10-13H,9,14H2,1H3
InChIKeyVRXLPUUEQOLUEJ-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide (CID 66906682) is N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide is CC#CCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide?
The InChIKey is VRXLPUUEQOLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2S2/c1-2-3-9-14-21(25(22,23)15-10-5-4-6-11-15)19-18(20)16-12-7-8-13-17(16)24-19/h4-8,10-13H,9,14H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide has a molecular weight of 434.38 g/mol, XLogP of 5.27, 5 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-pent-3-ynylbenzenesulfonamide is sourced from PubChem (CID 66906682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).