N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide

C12H25N3O3S — CID 43420817

IUPACN-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide
SMILESCC(NCCNS(C)(=O)=O)C(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-11(13-7-8-14-19(2,17)18)12(16)15-9-5-3-4-6-10-15/h11,13-14H,3-10H2,1-2H3
InChIKeyLUAWNWVHMMCXCI-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.08
Rot. Bonds6

About N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide

N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 43420817) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide
PubChem CID43420817
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC NameN-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide
SMILESCC(NCCNS(C)(=O)=O)C(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-11(13-7-8-14-19(2,17)18)12(16)15-9-5-3-4-6-10-15/h11,13-14H,3-10H2,1-2H3
InChIKeyLUAWNWVHMMCXCI-UHFFFAOYSA-N
XLogP-0.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide (CID 43420817) is N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide is CC(NCCNS(C)(=O)=O)C(=O)N1CCCCCC1.
What is the InChIKey of N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is LUAWNWVHMMCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-11(13-7-8-14-19(2,17)18)12(16)15-9-5-3-4-6-10-15/h11,13-14H,3-10H2,1-2H3.
What are the key properties of N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 291.42 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 43420817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).