3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile

C16H17N3O2S — CID 70934429

IUPAC3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile
SMILESN#CC1(N)CN(S(=O)(=O)CCc2cccc3ccccc23)C1
InChIInChI=1S/C16H17N3O2S/c17-10-16(18)11-19(12-16)22(20,21)9-8-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-9,11-12,18H2
InChIKeyABARJTNWEDEDAA-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.25
Rot. Bonds4

About 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile

3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile (PubChem CID 70934429) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile
PubChem CID70934429
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile
SMILESN#CC1(N)CN(S(=O)(=O)CCc2cccc3ccccc23)C1
InChIInChI=1S/C16H17N3O2S/c17-10-16(18)11-19(12-16)22(20,21)9-8-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-9,11-12,18H2
InChIKeyABARJTNWEDEDAA-UHFFFAOYSA-N
XLogP1.25
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile?
The IUPAC name of 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile (CID 70934429) is 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile is N#CC1(N)CN(S(=O)(=O)CCc2cccc3ccccc23)C1.
What is the InChIKey of 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile?
The InChIKey is ABARJTNWEDEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-10-16(18)11-19(12-16)22(20,21)9-8-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-9,11-12,18H2.
What are the key properties of 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile?
3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile has a molecular weight of 315.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-naphthalen-1-ylethylsulfonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 70934429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).