N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide

C12H25N3O3S — CID 63905047

IUPACN-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNC1CCCNC(=O)C1)S(C)(=O)=O
InChIInChI=1S/C12H25N3O3S/c1-3-15(19(2,17)18)9-5-8-13-11-6-4-7-14-12(16)10-11/h11,13H,3-10H2,1-2H3,(H,14,16)
InChIKeyBXNGBOKYLKJSBN-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.08
Rot. Bonds7

About N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide

N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide (PubChem CID 63905047) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide
PubChem CID63905047
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC NameN-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNC1CCCNC(=O)C1)S(C)(=O)=O
InChIInChI=1S/C12H25N3O3S/c1-3-15(19(2,17)18)9-5-8-13-11-6-4-7-14-12(16)10-11/h11,13H,3-10H2,1-2H3,(H,14,16)
InChIKeyBXNGBOKYLKJSBN-UHFFFAOYSA-N
XLogP-0.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide (CID 63905047) is N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide is CCN(CCCNC1CCCNC(=O)C1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is BXNGBOKYLKJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-3-15(19(2,17)18)9-5-8-13-11-6-4-7-14-12(16)10-11/h11,13H,3-10H2,1-2H3,(H,14,16).
What are the key properties of N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 291.42 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 63905047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).