N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide

C12H24N2O3S — CID 112995972

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O3S/c1-2-3-10-18(16,17)13-11-12(15)14-8-6-4-5-7-9-14/h13H,2-11H2,1H3
InChIKeyQPLMDMKEMZQFFV-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.11
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide (PubChem CID 112995972) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide
PubChem CID112995972
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O3S/c1-2-3-10-18(16,17)13-11-12(15)14-8-6-4-5-7-9-14/h13H,2-11H2,1H3
InChIKeyQPLMDMKEMZQFFV-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112991956
ethyl 4-[2-(butylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285441
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995484
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]butane-1-sulfonamide
CID 112994466
N-[2-(azepan-1-yl)-2-oxoethyl]pentanamide
CID 112995931
N-(3-methyl-2-piperidin-1-ylbutyl)butane-1-sulfonamide
CID 110402901
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 110312688
N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide
CID 54197067
1-(azepan-1-yl)-2-(heptan-2-ylamino)ethanone
CID 60688159
N-butyl-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685302
N-(2-oxo-2-piperazin-1-ylethyl)ethanesulfonamide;hydrochloride
CID 119967617
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-pentylguanidine
CID 111129757

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide (CID 112995972) is N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The InChIKey is QPLMDMKEMZQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-2-3-10-18(16,17)13-11-12(15)14-8-6-4-5-7-9-14/h13H,2-11H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide has a molecular weight of 276.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide is sourced from PubChem (CID 112995972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).