N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide

C15H17N3O3S — CID 60612812

IUPACN,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESN#CCN(CC#N)C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H17N3O3S/c16-8-10-18(11-9-17)15(19)13-22(20,21)12-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7,10-13H2
InChIKeyAKVNSQFWVWNGHU-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.91
Rot. Bonds8

About N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide

N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 60612812) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID60612812
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESN#CCN(CC#N)C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H17N3O3S/c16-8-10-18(11-9-17)15(19)13-22(20,21)12-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7,10-13H2
InChIKeyAKVNSQFWVWNGHU-UHFFFAOYSA-N
XLogP0.91
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
CID 119209215
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(3-phenylpropylsulfonyl)acetamide
CID 55687936
N-(2-chlorophenyl)-2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]acetamide
CID 46451766
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(3-phenylpropylsulfonyl)acetamide
CID 55690455
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
N-benzyl-2-(2-cyanoethylsulfonyl)acetamide
CID 82181512
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide (CID 60612812) is N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide is N#CCN(CC#N)C(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is AKVNSQFWVWNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c16-8-10-18(11-9-17)15(19)13-22(20,21)12-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7,10-13H2.
What are the key properties of N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide?
N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 319.39 g/mol, XLogP of 0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 60612812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).