N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide

C12H18Cl2N2O2S2 — CID 44755720

IUPACN-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c13-11-9-10(12(14)19-11)20(17,18)15-5-8-16-6-3-1-2-4-7-16/h9,15H,1-8H2
InChIKeyHFRUTWPEGUHJLB-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide

N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide (PubChem CID 44755720) has the molecular formula C12H18Cl2N2O2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide
PubChem CID44755720
Molecular FormulaC12H18Cl2N2O2S2
Molecular Weight357.33 g/mol
Exact Mass356.02
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c13-11-9-10(12(14)19-11)20(17,18)15-5-8-16-6-3-1-2-4-7-16/h9,15H,1-8H2
InChIKeyHFRUTWPEGUHJLB-UHFFFAOYSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide (CID 44755720) is N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide is O=S(=O)(NCCN1CCCCCC1)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide?
The InChIKey is HFRUTWPEGUHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2S2/c13-11-9-10(12(14)19-11)20(17,18)15-5-8-16-6-3-1-2-4-7-16/h9,15H,1-8H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide?
N-[2-(azepan-1-yl)ethyl]-2,5-dichlorothiophene-3-sulfonamide has a molecular weight of 357.33 g/mol, XLogP of 3.21, 5 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)ethyl]-2,5-dichlorothiophene-3-sulfonamide is sourced from PubChem (CID 44755720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).