5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide

C13H20N2O2S2 — CID 106086279

IUPAC5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC2CCSC2)cc1CN
InChIInChI=1S/C13H20N2O2S2/c1-9-5-10(2)13(6-11(9)7-14)19(16,17)15-12-3-4-18-8-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3
InChIKeyBHOQYEYGUBQNCR-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.55
Rot. Bonds4

About 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide

5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 106086279) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID106086279
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC2CCSC2)cc1CN
InChIInChI=1S/C13H20N2O2S2/c1-9-5-10(2)13(6-11(9)7-14)19(16,17)15-12-3-4-18-8-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3
InChIKeyBHOQYEYGUBQNCR-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084469
5-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanyl)-2,4-dimethylbenzenesulfonamide
CID 106067743
5-amino-2-methoxy-4-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103062286
3-amino-2,5-diethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 107407116
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103064479
5-amino-3-fluoro-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103062299
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
CID 115698659
3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081545
5-(aminomethyl)-2-bromo-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081605
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
5-bromo-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide
CID 103739670

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide (CID 106086279) is 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC2CCSC2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is BHOQYEYGUBQNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-9-5-10(2)13(6-11(9)7-14)19(16,17)15-12-3-4-18-8-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106086279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).