4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile

C14H18N2O3S — CID 79594515

IUPAC4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNC2CCOCC2)cc1
InChIInChI=1S/C14H18N2O3S/c15-11-12-1-3-14(4-2-12)20(17,18)10-7-16-13-5-8-19-9-6-13/h1-4,13,16H,5-10H2
InChIKeyRRRQZYKCQGOPKC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.10
Rot. Bonds5

About 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile

4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile (PubChem CID 79594515) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile
PubChem CID79594515
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNC2CCOCC2)cc1
InChIInChI=1S/C14H18N2O3S/c15-11-12-1-3-14(4-2-12)20(17,18)10-7-16-13-5-8-19-9-6-13/h1-4,13,16H,5-10H2
InChIKeyRRRQZYKCQGOPKC-UHFFFAOYSA-N
XLogP1.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile (CID 79594515) is 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCNC2CCOCC2)cc1.
What is the InChIKey of 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile?
The InChIKey is RRRQZYKCQGOPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-11-12-1-3-14(4-2-12)20(17,18)10-7-16-13-5-8-19-9-6-13/h1-4,13,16H,5-10H2.
What are the key properties of 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile?
4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79594515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).