N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C18H19BrN2O2S2 — CID 66906445

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S2/c1-20(2)12-13-21(25(22,23)14-8-4-3-5-9-14)18-17(19)15-10-6-7-11-16(15)24-18/h3-11H,12-13H2,1-2H3
InChIKeyBPQUBQCMKZSMTN-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.42
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 66906445) has the molecular formula C18H19BrN2O2S2 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID66906445
Molecular FormulaC18H19BrN2O2S2
Molecular Weight439.40 g/mol
Exact Mass438.01
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S2/c1-20(2)12-13-21(25(22,23)14-8-4-3-5-9-14)18-17(19)15-10-6-7-11-16(15)24-18/h3-11H,12-13H2,1-2H3
InChIKeyBPQUBQCMKZSMTN-UHFFFAOYSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 66906445) is N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is BPQUBQCMKZSMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S2/c1-20(2)12-13-21(25(22,23)14-8-4-3-5-9-14)18-17(19)15-10-6-7-11-16(15)24-18/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 439.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 66906445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).