N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide

C15H22N2O3S — CID 70033577

IUPACN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide
SMILESNCC1(CNC(=O)Cc2ccccc2)CCS(=O)(=O)CC1
InChIInChI=1S/C15H22N2O3S/c16-11-15(6-8-21(19,20)9-7-15)12-17-14(18)10-13-4-2-1-3-5-13/h1-5H,6-12,16H2,(H,17,18)
InChIKeyKNAFCWUOCHMQDV-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.50
Rot. Bonds5

About N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide

N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide (PubChem CID 70033577) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide
PubChem CID70033577
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide
SMILESNCC1(CNC(=O)Cc2ccccc2)CCS(=O)(=O)CC1
InChIInChI=1S/C15H22N2O3S/c16-11-15(6-8-21(19,20)9-7-15)12-17-14(18)10-13-4-2-1-3-5-13/h1-5H,6-12,16H2,(H,17,18)
InChIKeyKNAFCWUOCHMQDV-UHFFFAOYSA-N
XLogP0.50
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-phenylacetamide
CID 18614335
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-methylphenyl)acetamide
CID 113313642
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylacetamide
CID 114757977
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(4-chlorophenyl)acetamide
CID 115267473
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-methylsulfanylphenyl)acetamide
CID 115271343
N-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-phenylacetamide
CID 142097923
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-(3,4-difluorophenyl)acetamide
CID 115365544
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 103970193
2-(3-aminophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 103965193
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 115271331

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide (CID 70033577) is N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide is NCC1(CNC(=O)Cc2ccccc2)CCS(=O)(=O)CC1.
What is the InChIKey of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide?
The InChIKey is KNAFCWUOCHMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c16-11-15(6-8-21(19,20)9-7-15)12-17-14(18)10-13-4-2-1-3-5-13/h1-5H,6-12,16H2,(H,17,18).
What are the key properties of N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide?
N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide has a molecular weight of 310.42 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1,1-dioxothian-4-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 70033577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).