2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile

C13H15N3O3S — CID 18445246

IUPAC2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(N)C(=O)C1
InChIInChI=1S/C13H15N3O3S/c14-8-10-4-1-2-6-13(10)20(18,19)16-7-3-5-11(15)12(17)9-16/h1-2,4,6,11H,3,5,7,9,15H2
InChIKeyUFHXXKMVPZBVTM-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.24
Rot. Bonds2

About 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile

2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile (PubChem CID 18445246) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
PubChem CID18445246
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(N)C(=O)C1
InChIInChI=1S/C13H15N3O3S/c14-8-10-4-1-2-6-13(10)20(18,19)16-7-3-5-11(15)12(17)9-16/h1-2,4,6,11H,3,5,7,9,15H2
InChIKeyUFHXXKMVPZBVTM-UHFFFAOYSA-N
XLogP0.24
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile (CID 18445246) is 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCCC(N)C(=O)C1.
What is the InChIKey of 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is UFHXXKMVPZBVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-8-10-4-1-2-6-13(10)20(18,19)16-7-3-5-11(15)12(17)9-16/h1-2,4,6,11H,3,5,7,9,15H2.
What are the key properties of 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile?
2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile has a molecular weight of 293.35 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 18445246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).