N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide

C12H26N2O3S — CID 65081506

IUPACN-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide
SMILESCCN(CCCNC1CCCOCC1)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-3-14(18(2,15)16)9-5-8-13-12-6-4-10-17-11-7-12/h12-13H,3-11H2,1-2H3
InChIKeyZEFYHMHSQJSDSZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.82
Rot. Bonds7

About N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide (PubChem CID 65081506) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide
PubChem CID65081506
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC NameN-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide
SMILESCCN(CCCNC1CCCOCC1)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-3-14(18(2,15)16)9-5-8-13-12-6-4-10-17-11-7-12/h12-13H,3-11H2,1-2H3
InChIKeyZEFYHMHSQJSDSZ-UHFFFAOYSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
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-(oxepan-4-ylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide (CID 65081506) is N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide is CCN(CCCNC1CCCOCC1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide?
The InChIKey is ZEFYHMHSQJSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-3-14(18(2,15)16)9-5-8-13-12-6-4-10-17-11-7-12/h12-13H,3-11H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(oxepan-4-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 65081506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).