1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide

C18H21N3O4S — CID 123814274

IUPAC1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(C=C(C#N)S(=O)(=O)NCC(O)CO)ccc2c1
InChIInChI=1S/C18H21N3O4S/c1-21(2)16-6-5-14-7-13(3-4-15(14)9-16)8-18(10-19)26(24,25)20-11-17(23)12-22/h3-9,17,20,22-23H,11-12H2,1-2H3
InChIKeyORDFDWNPXPFXMD-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.04
Rot. Bonds7

About 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide

1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide (PubChem CID 123814274) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
PubChem CID123814274
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(C=C(C#N)S(=O)(=O)NCC(O)CO)ccc2c1
InChIInChI=1S/C18H21N3O4S/c1-21(2)16-6-5-14-7-13(3-4-15(14)9-16)8-18(10-19)26(24,25)20-11-17(23)12-22/h3-9,17,20,22-23H,11-12H2,1-2H3
InChIKeyORDFDWNPXPFXMD-UHFFFAOYSA-N
XLogP1.04
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide?
The IUPAC name of 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide (CID 123814274) is 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide.
What is the SMILES notation for 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide?
The canonical SMILES for 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide is CN(C)c1ccc2cc(C=C(C#N)S(=O)(=O)NCC(O)CO)ccc2c1.
What is the InChIKey of 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide?
The InChIKey is ORDFDWNPXPFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-21(2)16-6-5-14-7-13(3-4-15(14)9-16)8-18(10-19)26(24,25)20-11-17(23)12-22/h3-9,17,20,22-23H,11-12H2,1-2H3.
What are the key properties of 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide?
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide is sourced from PubChem (CID 123814274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).