N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide

C13H20N2O4S2 — CID 63922792

IUPACN-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H20N2O4S2/c1-14-9-11-4-6-13(7-5-11)21(18,19)15-12-3-2-8-20(16,17)10-12/h4-7,12,14-15H,2-3,8-10H2,1H3
InChIKeyIWGMCBUIMHZDKD-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.26
Rot. Bonds5

About N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide

N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 63922792) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
PubChem CID63922792
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H20N2O4S2/c1-14-9-11-4-6-13(7-5-11)21(18,19)15-12-3-2-8-20(16,17)10-12/h4-7,12,14-15H,2-3,8-10H2,1H3
InChIKeyIWGMCBUIMHZDKD-UHFFFAOYSA-N
XLogP0.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106065974
N-(1,1-dioxothian-3-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106065925
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106059854
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-cycloheptyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715786
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
N-(2,3-dimethylcyclopentyl)-4-(methylaminomethyl)benzenesulfonamide
CID 64920857

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide (CID 63922792) is N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is IWGMCBUIMHZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-14-9-11-4-6-13(7-5-11)21(18,19)15-12-3-2-8-20(16,17)10-12/h4-7,12,14-15H,2-3,8-10H2,1H3.
What are the key properties of N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide?
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 63922792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).