N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide

C13H20N2O4S2 — CID 106511503

IUPACN-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
SMILESNCCN(Cc1ccccc1)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S2/c14-7-8-15(10-12-4-2-1-3-5-12)21(18,19)13-6-9-20(16,17)11-13/h1-5,13H,6-11,14H2
InChIKeyUFJDJEHUAXJFAX-UHFFFAOYSA-N
MW332.45 g/mol
LogP-0.04
Rot. Bonds6

About N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide

N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide (PubChem CID 106511503) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
PubChem CID106511503
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
SMILESNCCN(Cc1ccccc1)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S2/c14-7-8-15(10-12-4-2-1-3-5-12)21(18,19)13-6-9-20(16,17)11-13/h1-5,13H,6-11,14H2
InChIKeyUFJDJEHUAXJFAX-UHFFFAOYSA-N
XLogP-0.04
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-ethyl-1,1-dioxothiolane-3-sulfonamide
CID 18593878
N-(3-aminopropyl)-N-benzylcyclopentanesulfonamide
CID 107366552
N-methyl-1,1-dioxo-N-phenylthiolane-3-sulfonamide
CID 16957631
N-(2-aminoethyl)-N-benzyl-4-methoxyoxolane-3-sulfonamide
CID 167986682
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
N,N-dibenzylcyclohexanesulfonamide
CID 162418871
N-(2-aminoethyl)-N-benzyl-1-cyclohexylmethanesulfonamide;hydrochloride
CID 120584146
N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
CID 107365146
N-(2-aminoethyl)-N-benzyl-4-methylpiperidine-1-sulfonamide
CID 61013841
N'-benzyl-N'-(diethylsulfamoyl)ethane-1,2-diamine
CID 61013839
(3R)-N-(furan-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 7540591
(3S)-N-(furan-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 7540593

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide (CID 106511503) is N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide is NCCN(Cc1ccccc1)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is UFJDJEHUAXJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c14-7-8-15(10-12-4-2-1-3-5-12)21(18,19)13-6-9-20(16,17)11-13/h1-5,13H,6-11,14H2.
What are the key properties of N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide?
N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 332.45 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 106511503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).