N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide

C9H22N2O4S2 — CID 55173886

IUPACN-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide
SMILESCCN(CC(C)CN)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H22N2O4S2/c1-4-11(8-9(2)7-10)17(14,15)6-5-16(3,12)13/h9H,4-8,10H2,1-3H3
InChIKeyHQQUCNHOIDDRBK-UHFFFAOYSA-N
MW286.42 g/mol
LogP-0.72
Rot. Bonds8

About N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide

N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide (PubChem CID 55173886) has the molecular formula C9H22N2O4S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide
PubChem CID55173886
Molecular FormulaC9H22N2O4S2
Molecular Weight286.42 g/mol
Exact Mass286.10
IUPAC NameN-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide
SMILESCCN(CC(C)CN)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H22N2O4S2/c1-4-11(8-9(2)7-10)17(14,15)6-5-16(3,12)13/h9H,4-8,10H2,1-3H3
InChIKeyHQQUCNHOIDDRBK-UHFFFAOYSA-N
XLogP-0.72
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide (CID 55173886) is N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide is CCN(CC(C)CN)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide?
The InChIKey is HQQUCNHOIDDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4S2/c1-4-11(8-9(2)7-10)17(14,15)6-5-16(3,12)13/h9H,4-8,10H2,1-3H3.
What are the key properties of N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide?
N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide has a molecular weight of 286.42 g/mol, XLogP of -0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-N-ethyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 55173886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).