1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide

C13H20N2O2S2 — CID 106089007

IUPAC1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide
SMILESNCc1cccc(CS(=O)(=O)NCC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c14-7-11-2-1-3-12(6-11)10-19(16,17)15-8-13-4-5-18-9-13/h1-3,6,13,15H,4-5,7-10,14H2
InChIKeySIFDWCBQEWZYIK-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.32
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide

1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide (PubChem CID 106089007) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide
PubChem CID106089007
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide
SMILESNCc1cccc(CS(=O)(=O)NCC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c14-7-11-2-1-3-12(6-11)10-19(16,17)15-8-13-4-5-18-9-13/h1-3,6,13,15H,4-5,7-10,14H2
InChIKeySIFDWCBQEWZYIK-UHFFFAOYSA-N
XLogP1.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-(cyclopentylmethyl)methanesulfonamide
CID 54885869
5-(aminomethyl)-2-methyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089158
1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
CID 107294786
1-[3-(aminomethyl)phenyl]-N-(dicyclopropylmethyl)methanesulfonamide
CID 61482657
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
1-[3-(aminomethyl)phenyl]-N-[(2-methylcyclopentyl)methyl]methanesulfonamide
CID 107417773
1-[3-(aminomethyl)phenyl]-N-cyclopentylmethanesulfonamide
CID 54885816
3-(aminomethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 16794301
1-[4-(aminomethyl)phenyl]-N-(cyclohexylmethyl)methanesulfonamide
CID 43371562
N-(cyclopropylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 56513002
1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide (CID 106089007) is 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide is NCc1cccc(CS(=O)(=O)NCC2CCSC2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide?
The InChIKey is SIFDWCBQEWZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c14-7-11-2-1-3-12(6-11)10-19(16,17)15-8-13-4-5-18-9-13/h1-3,6,13,15H,4-5,7-10,14H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide?
1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-(thiolan-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 106089007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).