N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide

C15H24N2O3S2 — CID 97061050

IUPACN-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide
SMILESCN(CC(=O)N1CCCCC[C@H]1Cc1cccs1)S(C)(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-16(22(2,19)20)12-15(18)17-9-5-3-4-7-13(17)11-14-8-6-10-21-14/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyFDYSIGQRLOOEKN-ZDUSSCGKSA-N
MW344.50 g/mol
LogP1.95
Rot. Bonds5

About N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide

N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide (PubChem CID 97061050) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide
PubChem CID97061050
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC NameN-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide
SMILESCN(CC(=O)N1CCCCC[C@H]1Cc1cccs1)S(C)(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-16(22(2,19)20)12-15(18)17-9-5-3-4-7-13(17)11-14-8-6-10-21-14/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyFDYSIGQRLOOEKN-ZDUSSCGKSA-N
XLogP1.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 66260767
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
N-methyl-N-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 119650584
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 78767110
N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 61410795
N-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129491191
N-methyl-N-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 94097785
N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 166244027
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56778999
(2R)-N-(2-methylsulfonylethyl)-2-(2-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 126435167

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide (CID 97061050) is N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide is CN(CC(=O)N1CCCCC[C@H]1Cc1cccs1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide?
The InChIKey is FDYSIGQRLOOEKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-16(22(2,19)20)12-15(18)17-9-5-3-4-7-13(17)11-14-8-6-10-21-14/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide?
N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide has a molecular weight of 344.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-[(2S)-2-(thiophen-2-ylmethyl)azepan-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 97061050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).