3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C16H18N4O2S2 — CID 33229043

IUPAC3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(C)c(C#N)c(SCc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C16H18N4O2S2/c1-11-15(9-17)16(19-12(2)18-11)23-10-13-6-5-7-14(8-13)24(21,22)20(3)4/h5-8H,10H2,1-4H3
InChIKeyDZIBTKJEUHXXIQ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.51
Rot. Bonds5

About 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 33229043) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID33229043
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(C)c(C#N)c(SCc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C16H18N4O2S2/c1-11-15(9-17)16(19-12(2)18-11)23-10-13-6-5-7-14(8-13)24(21,22)20(3)4/h5-8H,10H2,1-4H3
InChIKeyDZIBTKJEUHXXIQ-UHFFFAOYSA-N
XLogP2.51
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 33229043) is 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is Cc1nc(C)c(C#N)c(SCc2cccc(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DZIBTKJEUHXXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-11-15(9-17)16(19-12(2)18-11)23-10-13-6-5-7-14(8-13)24(21,22)20(3)4/h5-8H,10H2,1-4H3.
What are the key properties of 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 362.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 33229043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).