N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide

C16H32N2O3S — CID 50976219

IUPACN-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide
SMILESCCS(=O)(=O)C(C)C(=O)N(CCN1CCCCCC1)C(C)C
InChIInChI=1S/C16H32N2O3S/c1-5-22(20,21)15(4)16(19)18(14(2)3)13-12-17-10-8-6-7-9-11-17/h14-15H,5-13H2,1-4H3
InChIKeyDPLBQAHMBDMLEJ-UHFFFAOYSA-N
MW332.51 g/mol
LogP1.92
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide

N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide (PubChem CID 50976219) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide
PubChem CID50976219
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide
SMILESCCS(=O)(=O)C(C)C(=O)N(CCN1CCCCCC1)C(C)C
InChIInChI=1S/C16H32N2O3S/c1-5-22(20,21)15(4)16(19)18(14(2)3)13-12-17-10-8-6-7-9-11-17/h14-15H,5-13H2,1-4H3
InChIKeyDPLBQAHMBDMLEJ-UHFFFAOYSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetic acid
CID 60840141
4-N-[2-(azepan-1-yl)ethyl]-1-N,1-N-dimethyl-4-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 126797416
ethyl 2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetate
CID 62027944
2-(2-piperidin-1-ylethylsulfonyl)butanoic acid
CID 82180685
5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid
CID 146133316
2-piperidin-1-ylethyl(sulfo)sulfamic acid
CID 15889426
2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 62992655
N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide
CID 95124995
2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-ol
CID 115773280
3-methyl-1-[methyl(2-pyrrolidin-1-ylethyl)amino]butan-2-one
CID 79395842
1-(2-ethylsulfonylethyl)azocane
CID 167779827
N,N-diethyl-2-piperidin-1-ylethanamine;ethane
CID 176694882

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide (CID 50976219) is N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide is CCS(=O)(=O)C(C)C(=O)N(CCN1CCCCCC1)C(C)C.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide?
The InChIKey is DPLBQAHMBDMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-5-22(20,21)15(4)16(19)18(14(2)3)13-12-17-10-8-6-7-9-11-17/h14-15H,5-13H2,1-4H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide?
N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide has a molecular weight of 332.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 50976219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).