N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide

C18H23FN2O2S2 — CID 16933251

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C18H23FN2O2S2/c19-16-6-5-7-17(12-16)25(22,23)20-13-18(15-8-11-24-14-15)21-9-3-1-2-4-10-21/h5-8,11-12,14,18,20H,1-4,9-10,13H2
InChIKeyXSPVVHLBKZVYOT-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.78
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide (PubChem CID 16933251) has the molecular formula C18H23FN2O2S2 and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
PubChem CID16933251
Molecular FormulaC18H23FN2O2S2
Molecular Weight382.53 g/mol
Exact Mass382.12
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C18H23FN2O2S2/c19-16-6-5-7-17(12-16)25(22,23)20-13-18(15-8-11-24-14-15)21-9-3-1-2-4-10-21/h5-8,11-12,14,18,20H,1-4,9-10,13H2
InChIKeyXSPVVHLBKZVYOT-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide 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-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide (CID 16933251) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cccc(F)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide?
The InChIKey is XSPVVHLBKZVYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S2/c19-16-6-5-7-17(12-16)25(22,23)20-13-18(15-8-11-24-14-15)21-9-3-1-2-4-10-21/h5-8,11-12,14,18,20H,1-4,9-10,13H2.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16933251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).