N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide

C11H14N2O2S2 — CID 86817568

IUPACN-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)NC(C)(C)C#N
InChIInChI=1S/C11H14N2O2S2/c1-11(2,8-12)13-17(14,15)10-7-5-4-6-9(10)16-3/h4-7,13H,1-3H3
InChIKeyMFXUNBVLLZHFMB-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.99
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide

N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide (PubChem CID 86817568) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide
PubChem CID86817568
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC NameN-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)NC(C)(C)C#N
InChIInChI=1S/C11H14N2O2S2/c1-11(2,8-12)13-17(14,15)10-7-5-4-6-9(10)16-3/h4-7,13H,1-3H3
InChIKeyMFXUNBVLLZHFMB-UHFFFAOYSA-N
XLogP1.99
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide (CID 86817568) is N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide is CSc1ccccc1S(=O)(=O)NC(C)(C)C#N.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide?
The InChIKey is MFXUNBVLLZHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-11(2,8-12)13-17(14,15)10-7-5-4-6-9(10)16-3/h4-7,13H,1-3H3.
What are the key properties of N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide?
N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide has a molecular weight of 270.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 86817568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).