3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine

C14H19BrN2O2S2 — CID 66907195

IUPAC3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)N(C)C
InChIInChI=1S/C14H19BrN2O2S2/c1-4-5-10-17(21(18,19)16(2)3)14-13(15)11-8-6-7-9-12(11)20-14/h6-9H,4-5,10H2,1-3H3
InChIKeyIASKDFCPGVMDRV-UHFFFAOYSA-N
MW391.36 g/mol
LogP4.08
Rot. Bonds6

About 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine

3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine (PubChem CID 66907195) has the molecular formula C14H19BrN2O2S2 and a molecular weight of 391.36 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine
PubChem CID66907195
Molecular FormulaC14H19BrN2O2S2
Molecular Weight391.36 g/mol
Exact Mass390.01
IUPAC Name3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)N(C)C
InChIInChI=1S/C14H19BrN2O2S2/c1-4-5-10-17(21(18,19)16(2)3)14-13(15)11-8-6-7-9-12(11)20-14/h6-9H,4-5,10H2,1-3H3
InChIKeyIASKDFCPGVMDRV-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine?
The IUPAC name of 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine (CID 66907195) is 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine.
What is the SMILES notation for 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine?
The canonical SMILES for 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine is CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)N(C)C.
What is the InChIKey of 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine?
The InChIKey is IASKDFCPGVMDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S2/c1-4-5-10-17(21(18,19)16(2)3)14-13(15)11-8-6-7-9-12(11)20-14/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine?
3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine has a molecular weight of 391.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-(dimethylsulfamoyl)-1-benzothiophen-2-amine is sourced from PubChem (CID 66907195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).