N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide

C14H23BrN2O2S2 — CID 82012032

IUPACN-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1CCCc2sc(Br)cc21)S(C)(=O)=O
InChIInChI=1S/C14H23BrN2O2S2/c1-3-17(21(2,18)19)9-5-8-16-12-6-4-7-13-11(12)10-14(15)20-13/h10,12,16H,3-9H2,1-2H3
InChIKeyAHBWXTXBDQZBOU-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.15
Rot. Bonds7

About N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 82012032) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID82012032
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC NameN-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1CCCc2sc(Br)cc21)S(C)(=O)=O
InChIInChI=1S/C14H23BrN2O2S2/c1-3-17(21(2,18)19)9-5-8-16-12-6-4-7-13-11(12)10-14(15)20-13/h10,12,16H,3-9H2,1-2H3
InChIKeyAHBWXTXBDQZBOU-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 82012032) is N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNC1CCCc2sc(Br)cc21)S(C)(=O)=O.
What is the InChIKey of N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is AHBWXTXBDQZBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-3-17(21(2,18)19)9-5-8-16-12-6-4-7-13-11(12)10-14(15)20-13/h10,12,16H,3-9H2,1-2H3.
What are the key properties of N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 82012032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).