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

C18H18BrNO2S2 — CID 66906959

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3
InChIKeyXGASUQACLSYTOW-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.66
Rot. Bonds6

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

N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide (PubChem CID 66906959) has the molecular formula C18H18BrNO2S2 and a molecular weight of 424.39 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide
PubChem CID66906959
Molecular FormulaC18H18BrNO2S2
Molecular Weight424.39 g/mol
Exact Mass423.00
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3
InChIKeyXGASUQACLSYTOW-UHFFFAOYSA-N
XLogP5.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide (CID 66906959) is N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide is CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide?
The InChIKey is XGASUQACLSYTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide has a molecular weight of 424.39 g/mol, XLogP of 5.66, 6 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-butylbenzenesulfonamide is sourced from PubChem (CID 66906959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).