N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide

C13H20N2O4S2 — CID 106059827

IUPACN-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H20N2O4S2/c1-14-8-11-3-2-4-12(7-11)9-21(18,19)15-13-5-6-20(16,17)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3
InChIKeyBUOCAIHVYIPJFI-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.01
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide

N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide (PubChem CID 106059827) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
PubChem CID106059827
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H20N2O4S2/c1-14-8-11-3-2-4-12(7-11)9-21(18,19)15-13-5-6-20(16,17)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3
InChIKeyBUOCAIHVYIPJFI-UHFFFAOYSA-N
XLogP0.01
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 ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106059854
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide
CID 43615313
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
1-[3-(aminomethyl)phenyl]-N-cyclopentylmethanesulfonamide
CID 54885816
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106065974
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-methyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonylmethyl)phenyl]methanamine
CID 66372096
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
N-[2-(dimethylamino)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106032445

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide (CID 106059827) is N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide is CNCc1cccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide?
The InChIKey is BUOCAIHVYIPJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-14-8-11-3-2-4-12(7-11)9-21(18,19)15-13-5-6-20(16,17)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide?
N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.01, 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)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 106059827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).