5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C13H17N3O3S — CID 64568412

IUPAC5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1
InChIInChI=1S/C13H17N3O3S/c1-19-9-10-4-5-16(8-10)20(17,18)13-3-2-12(15)6-11(13)7-14/h2-3,6,10H,4-5,8-9,15H2,1H3
InChIKeyBHHVUWYARRLUCN-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.80
Rot. Bonds4

About 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 64568412) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID64568412
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1
InChIInChI=1S/C13H17N3O3S/c1-19-9-10-4-5-16(8-10)20(17,18)13-3-2-12(15)6-11(13)7-14/h2-3,6,10H,4-5,8-9,15H2,1H3
InChIKeyBHHVUWYARRLUCN-UHFFFAOYSA-N
XLogP0.80
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 64568412) is 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is COCC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1.
What is the InChIKey of 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is BHHVUWYARRLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-9-10-4-5-16(8-10)20(17,18)13-3-2-12(15)6-11(13)7-14/h2-3,6,10H,4-5,8-9,15H2,1H3.
What are the key properties of 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 64568412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).