N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide

C14H30N2O3S — CID 61013796

IUPACN-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCC1(O)CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C14H30N2O3S/c1-3-16(20(2,18)19)12-8-11-15-13-14(17)9-6-4-5-7-10-14/h15,17H,3-13H2,1-2H3
InChIKeyHJCBVJOHTDXSGL-UHFFFAOYSA-N
MW306.47 g/mol
LogP1.33
Rot. Bonds8

About N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide

N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide (PubChem CID 61013796) has the molecular formula C14H30N2O3S and a molecular weight of 306.47 g/mol. Its IUPAC name is N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide
PubChem CID61013796
Molecular FormulaC14H30N2O3S
Molecular Weight306.47 g/mol
Exact Mass306.20
IUPAC NameN-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCC1(O)CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C14H30N2O3S/c1-3-16(20(2,18)19)12-8-11-15-13-14(17)9-6-4-5-7-10-14/h15,17H,3-13H2,1-2H3
InChIKeyHJCBVJOHTDXSGL-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 51.33
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-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide (CID 61013796) is N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide is CCN(CCCNCC1(O)CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide?
The InChIKey is HJCBVJOHTDXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3S/c1-3-16(20(2,18)19)12-8-11-15-13-14(17)9-6-4-5-7-10-14/h15,17H,3-13H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide has a molecular weight of 306.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(1-hydroxycycloheptyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 61013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).