N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide

C12H14N2O4S — CID 10333962

IUPACN-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(c2ccc(NS(C)(=O)=O)c(C#N)c2)OCCO1
InChIInChI=1S/C12H14N2O4S/c1-12(17-5-6-18-12)10-3-4-11(9(7-10)8-13)14-19(2,15)16/h3-4,7,14H,5-6H2,1-2H3
InChIKeyHZMQSWKGHHDGBK-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.15
Rot. Bonds3

About N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide

N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide (PubChem CID 10333962) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide
PubChem CID10333962
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameN-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(c2ccc(NS(C)(=O)=O)c(C#N)c2)OCCO1
InChIInChI=1S/C12H14N2O4S/c1-12(17-5-6-18-12)10-3-4-11(9(7-10)8-13)14-19(2,15)16/h3-4,7,14H,5-6H2,1-2H3
InChIKeyHZMQSWKGHHDGBK-UHFFFAOYSA-N
XLogP1.15
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide (CID 10333962) is N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide is CC1(c2ccc(NS(C)(=O)=O)c(C#N)c2)OCCO1.
What is the InChIKey of N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is HZMQSWKGHHDGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-12(17-5-6-18-12)10-3-4-11(9(7-10)8-13)14-19(2,15)16/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide?
N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 282.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 10333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).