N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide

C13H20N2O4S2 — CID 62133818

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H20N2O4S2/c1-14-8-11-2-4-13(5-3-11)21(18,19)15-9-12-6-7-20(16,17)10-12/h2-5,12,14-15H,6-10H2,1H3
InChIKeyQFNWHCGQIFWTBI-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.12
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 62133818) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
PubChem CID62133818
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H20N2O4S2/c1-14-8-11-2-4-13(5-3-11)21(18,19)15-9-12-6-7-20(16,17)10-12/h2-5,12,14-15H,6-10H2,1H3
InChIKeyQFNWHCGQIFWTBI-UHFFFAOYSA-N
XLogP0.12
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106016768
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
N-(2-cyclohexylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 60915978
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
N-ethyl-4-(methylaminomethyl)benzenesulfonamide
CID 60821797
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethylthiophene-2-sulfonamide
CID 47304567
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 62131099

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide (CID 62133818) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is QFNWHCGQIFWTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-14-8-11-2-4-13(5-3-11)21(18,19)15-9-12-6-7-20(16,17)10-12/h2-5,12,14-15H,6-10H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 62133818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).