N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide

C11H14N2O2S2 — CID 124888303

IUPACN-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(C)[C@H](C)C#N)cc1
InChIInChI=1S/C11H14N2O2S2/c1-9(8-12)13(2)17(14,15)11-6-4-10(16-3)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyXPAPFQBMMSJOQB-SECBINFHSA-N
MW270.38 g/mol
LogP1.94
Rot. Bonds4

About N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide

N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 124888303) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
PubChem CID124888303
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC NameN-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(C)[C@H](C)C#N)cc1
InChIInChI=1S/C11H14N2O2S2/c1-9(8-12)13(2)17(14,15)11-6-4-10(16-3)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyXPAPFQBMMSJOQB-SECBINFHSA-N
XLogP1.94
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide (CID 124888303) is N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)N(C)[C@H](C)C#N)cc1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is XPAPFQBMMSJOQB-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-9(8-12)13(2)17(14,15)11-6-4-10(16-3)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide?
N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 270.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 124888303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).