1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide

C17H16N2O3S — CID 84598578

IUPAC1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O3S/c1-2-9-22-17-8-4-7-16(11-17)19-23(20,21)13-15-6-3-5-14(10-15)12-18/h2-8,10-11,19H,1,9,13H2
InChIKeyYBKQOGMXNYPXBG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.06
Rot. Bonds7

About 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide

1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide (PubChem CID 84598578) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide
PubChem CID84598578
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O3S/c1-2-9-22-17-8-4-7-16(11-17)19-23(20,21)13-15-6-3-5-14(10-15)12-18/h2-8,10-11,19H,1,9,13H2
InChIKeyYBKQOGMXNYPXBG-UHFFFAOYSA-N
XLogP3.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 94664257
N-(4-bromo-2-pyridinyl)-1-(3-cyanophenyl)methanesulfonamide
CID 102822237
1-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 55151849
N-(2-chloropyrimidin-4-yl)-1-(3-cyanophenyl)methanesulfonamide
CID 116798729
N-(3-cyanophenyl)-2-hydroxyethanesulfonamide
CID 79026439
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(4-aminophenyl)-N-(3-ethoxyphenyl)methanesulfonamide
CID 61125731
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
CID 3863910
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide (CID 84598578) is 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide is C=CCOc1cccc(NS(=O)(=O)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide?
The InChIKey is YBKQOGMXNYPXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-9-22-17-8-4-7-16(11-17)19-23(20,21)13-15-6-3-5-14(10-15)12-18/h2-8,10-11,19H,1,9,13H2.
What are the key properties of 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide?
1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide is sourced from PubChem (CID 84598578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).