4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide

C12H20N2O5S2 — CID 106065911

IUPAC4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide
SMILESCc1oc(C)c(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1CN
InChIInChI=1S/C12H20N2O5S2/c1-8-11(6-13)12(9(2)19-8)21(17,18)14-10-4-3-5-20(15,16)7-10/h10,14H,3-7,13H2,1-2H3
InChIKeyBHHLSFQXPVXAGA-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.21
Rot. Bonds4

About 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide

4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide (PubChem CID 106065911) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide
PubChem CID106065911
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide
SMILESCc1oc(C)c(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1CN
InChIInChI=1S/C12H20N2O5S2/c1-8-11(6-13)12(9(2)19-8)21(17,18)14-10-4-3-5-20(15,16)7-10/h10,14H,3-7,13H2,1-2H3
InChIKeyBHHLSFQXPVXAGA-UHFFFAOYSA-N
XLogP0.21
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-2,5-dimethylfuran-3-sulfonamide
CID 106075114
4-(aminomethyl)-N-(3-ethylsulfanylcyclopentyl)-2,5-dimethylfuran-3-sulfonamide
CID 106091492
4-(hydroxymethyl)-2,5-dimethyl-N-(3-methylsulfanylcyclohexyl)furan-3-sulfonamide
CID 106001244
3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748810
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
3-amino-N-(1,1-dioxothian-3-yl)propane-1-sulfonamide
CID 63923323
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
N-(1,1-dioxothian-3-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106065925

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide (CID 106065911) is 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide is Cc1oc(C)c(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1CN.
What is the InChIKey of 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide?
The InChIKey is BHHLSFQXPVXAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-8-11(6-13)12(9(2)19-8)21(17,18)14-10-4-3-5-20(15,16)7-10/h10,14H,3-7,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide?
4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide has a molecular weight of 336.44 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide is sourced from PubChem (CID 106065911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).