3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine

C16H23BrN2O3S2 — CID 66907636

IUPAC3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(CCOC(C)(C)C)c1sc2ccccc2c1Br
InChIInChI=1S/C16H23BrN2O3S2/c1-16(2,3)22-11-10-19(24(20,21)18(4)5)15-14(17)12-8-6-7-9-13(12)23-15/h6-9H,10-11H2,1-5H3
InChIKeyGSTVVLXCPVSXAV-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.09
Rot. Bonds6

About 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine

3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine (PubChem CID 66907636) has the molecular formula C16H23BrN2O3S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
PubChem CID66907636
Molecular FormulaC16H23BrN2O3S2
Molecular Weight435.41 g/mol
Exact Mass434.03
IUPAC Name3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
SMILESCN(C)S(=O)(=O)N(CCOC(C)(C)C)c1sc2ccccc2c1Br
InChIInChI=1S/C16H23BrN2O3S2/c1-16(2,3)22-11-10-19(24(20,21)18(4)5)15-14(17)12-8-6-7-9-13(12)23-15/h6-9H,10-11H2,1-5H3
InChIKeyGSTVVLXCPVSXAV-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-1-benzothiophen-2-yl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanesulfonamide
CID 66907367
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine?
The IUPAC name of 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine (CID 66907636) is 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine.
What is the SMILES notation for 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine?
The canonical SMILES for 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine is CN(C)S(=O)(=O)N(CCOC(C)(C)C)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine?
The InChIKey is GSTVVLXCPVSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S2/c1-16(2,3)22-11-10-19(24(20,21)18(4)5)15-14(17)12-8-6-7-9-13(12)23-15/h6-9H,10-11H2,1-5H3.
What are the key properties of 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine?
3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine has a molecular weight of 435.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine is sourced from PubChem (CID 66907636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).