N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide

C15H26N2O3S2 — CID 111858472

IUPACN-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN1CCCCCC1CC(O)c1cccs1
InChIInChI=1S/C15H26N2O3S2/c1-22(19,20)16-8-10-17-9-4-2-3-6-13(17)12-14(18)15-7-5-11-21-15/h5,7,11,13-14,16,18H,2-4,6,8-10,12H2,1H3
InChIKeyGFKQDIUEPIUQDT-UHFFFAOYSA-N
MW346.52 g/mol
LogP1.97
Rot. Bonds7

About N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide

N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide (PubChem CID 111858472) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
PubChem CID111858472
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC NameN-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN1CCCCCC1CC(O)c1cccs1
InChIInChI=1S/C15H26N2O3S2/c1-22(19,20)16-8-10-17-9-4-2-3-6-13(17)12-14(18)15-7-5-11-21-15/h5,7,11,13-14,16,18H,2-4,6,8-10,12H2,1H3
InChIKeyGFKQDIUEPIUQDT-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
CID 111858485
(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
CID 97339166
2-[1-(2-propan-2-yloxyethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858445
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768252
2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
CID 120901659
N-[2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]ethyl]methanesulfonamide
CID 60909200
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029381
(1S)-2-[(2R)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 124739947

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide (CID 111858472) is N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCN1CCCCCC1CC(O)c1cccs1.
What is the InChIKey of N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide?
The InChIKey is GFKQDIUEPIUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S2/c1-22(19,20)16-8-10-17-9-4-2-3-6-13(17)12-14(18)15-7-5-11-21-15/h5,7,11,13-14,16,18H,2-4,6,8-10,12H2,1H3.
What are the key properties of N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide?
N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide has a molecular weight of 346.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 111858472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).