3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide

C22H18N4O2S2 — CID 17468663

IUPAC3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C22H18N4O2S2/c1-25(30(27,28)20-10-5-7-17(13-20)14-23)15-18-16-26(19-8-3-2-4-9-19)24-22(18)21-11-6-12-29-21/h2-13,16H,15H2,1H3
InChIKeyQVOYUPCGRBYKIC-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.29
Rot. Bonds6

About 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide

3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 17468663) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID17468663
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C22H18N4O2S2/c1-25(30(27,28)20-10-5-7-17(13-20)14-23)15-18-16-26(19-8-3-2-4-9-19)24-22(18)21-11-6-12-29-21/h2-13,16H,15H2,1H3
InChIKeyQVOYUPCGRBYKIC-UHFFFAOYSA-N
XLogP4.29
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide (CID 17468663) is 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide is CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is QVOYUPCGRBYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-25(30(27,28)20-10-5-7-17(13-20)14-23)15-18-16-26(19-8-3-2-4-9-19)24-22(18)21-11-6-12-29-21/h2-13,16H,15H2,1H3.
What are the key properties of 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide?
3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 434.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 17468663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).