N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide

C12H16N2O3S — CID 112511056

IUPACN-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C#N)c1ccccc1OC
InChIInChI=1S/C12H16N2O3S/c1-3-8-18(15,16)14-11(9-13)10-6-4-5-7-12(10)17-2/h4-7,11,14H,3,8H2,1-2H3
InChIKeyJMBSEMWAFRFQBH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.59
Rot. Bonds6

About N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide

N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 112511056) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide
PubChem CID112511056
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C#N)c1ccccc1OC
InChIInChI=1S/C12H16N2O3S/c1-3-8-18(15,16)14-11(9-13)10-6-4-5-7-12(10)17-2/h4-7,11,14H,3,8H2,1-2H3
InChIKeyJMBSEMWAFRFQBH-UHFFFAOYSA-N
XLogP1.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 28560659
N-[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]propane-1-sulfonamide
CID 94661169
N-[1-(2-methoxyphenyl)propan-2-yl]propane-1-sulfonamide
CID 47071877
2-[2-(diethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889441
2-ethoxy-2-(2-methoxyphenyl)acetonitrile
CID 66073171
2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
2-chloro-N-[1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 107650835
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
3-[1-(2-methoxyphenyl)propylsulfamoyl]propanoic acid
CID 43709145
N-[cyano-(2-methoxyphenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 111464535

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide (CID 112511056) is N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC(C#N)c1ccccc1OC.
What is the InChIKey of N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is JMBSEMWAFRFQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-8-18(15,16)14-11(9-13)10-6-4-5-7-12(10)17-2/h4-7,11,14H,3,8H2,1-2H3.
What are the key properties of N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide?
N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-methoxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 112511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).