N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide

C11H17IN2O2S2 — CID 82686031

IUPACN-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H17IN2O2S2/c1-18(15,16)14-6-5-13-9-3-2-4-10-8(9)7-11(12)17-10/h7,9,13-14H,2-6H2,1H3
InChIKeyDHUWRILSKBAOPY-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.87
Rot. Bonds5

About N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 82686031) has the molecular formula C11H17IN2O2S2 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
PubChem CID82686031
Molecular FormulaC11H17IN2O2S2
Molecular Weight400.31 g/mol
Exact Mass399.98
IUPAC NameN-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H17IN2O2S2/c1-18(15,16)14-6-5-13-9-3-2-4-10-8(9)7-11(12)17-10/h7,9,13-14H,2-6H2,1H3
InChIKeyDHUWRILSKBAOPY-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide (CID 82686031) is N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNC1CCCc2sc(I)cc21.
What is the InChIKey of N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is DHUWRILSKBAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2S2/c1-18(15,16)14-6-5-13-9-3-2-4-10-8(9)7-11(12)17-10/h7,9,13-14H,2-6H2,1H3.
What are the key properties of N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 400.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 82686031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).