1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide

C21H22N4O2S — CID 123384197

IUPAC1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(N)(=O)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C
InChIInChI=1S/C21H22N4O2S/c1-14(21(13-22)28(23,26)27)19-9-10-20(25(19)4)17-6-5-16-12-18(24(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,23,26,27)
InChIKeyVYSWXZDWGHIYSR-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.45
Rot. Bonds4

About 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide

1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 123384197) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide
PubChem CID123384197
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(N)(=O)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C
InChIInChI=1S/C21H22N4O2S/c1-14(21(13-22)28(23,26)27)19-9-10-20(25(19)4)17-6-5-16-12-18(24(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,23,26,27)
InChIKeyVYSWXZDWGHIYSR-UHFFFAOYSA-N
XLogP3.45
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide (CID 123384197) is 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide is CC(=C(C#N)S(N)(=O)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C.
What is the InChIKey of 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide?
The InChIKey is VYSWXZDWGHIYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(21(13-22)28(23,26)27)19-9-10-20(25(19)4)17-6-5-16-12-18(24(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,23,26,27).
What are the key properties of 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide?
1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 394.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 123384197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).