N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide

C14H30N2O4S — CID 79592869

IUPACN-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NCCCOC1CCC(N)CC1
InChIInChI=1S/C14H30N2O4S/c1-12(2)19-10-11-21(17,18)16-8-3-9-20-14-6-4-13(15)5-7-14/h12-14,16H,3-11,15H2,1-2H3
InChIKeyXTUQRMUNHUUQOI-UHFFFAOYSA-N
MW322.47 g/mol
LogP1.01
Rot. Bonds10

About N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide

N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 79592869) has the molecular formula C14H30N2O4S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID79592869
Molecular FormulaC14H30N2O4S
Molecular Weight322.47 g/mol
Exact Mass322.19
IUPAC NameN-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NCCCOC1CCC(N)CC1
InChIInChI=1S/C14H30N2O4S/c1-12(2)19-10-11-21(17,18)16-8-3-9-20-14-6-4-13(15)5-7-14/h12-14,16H,3-11,15H2,1-2H3
InChIKeyXTUQRMUNHUUQOI-UHFFFAOYSA-N
XLogP1.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide (CID 79592869) is N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NCCCOC1CCC(N)CC1.
What is the InChIKey of N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is XTUQRMUNHUUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4S/c1-12(2)19-10-11-21(17,18)16-8-3-9-20-14-6-4-13(15)5-7-14/h12-14,16H,3-11,15H2,1-2H3.
What are the key properties of N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide?
N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 322.47 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79592869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).