N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide

C10H12N2O4S2 — CID 82842924

IUPACN-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(C#N)cc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C10H12N2O4S2/c1-8-3-4-9(6-11)5-10(8)12-18(15,16)7-17(2,13)14/h3-5,12H,7H2,1-2H3
InChIKeyZNSZPOIQCZDAFH-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.61
Rot. Bonds4

About N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide

N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842924) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842924
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC NameN-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(C#N)cc1NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C10H12N2O4S2/c1-8-3-4-9(6-11)5-10(8)12-18(15,16)7-17(2,13)14/h3-5,12H,7H2,1-2H3
InChIKeyZNSZPOIQCZDAFH-UHFFFAOYSA-N
XLogP0.61
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82839900
1-(3-aminophenyl)-N-(5-cyano-2-methylphenyl)methanesulfonamide
CID 62104261
N-(5-cyano-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594122
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
N-(2-bromo-5-cyanophenyl)methanesulfonamide
CID 66834104
N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
CID 114815107
3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
CID 115329217
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
CID 106723578
N-(5-cyano-2-methylphenyl)pyridine-3-sulfonamide
CID 62105428
4-methyl-3-(2-methylhydrazinyl)benzonitrile
CID 143275745

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide (CID 82842924) is N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide is Cc1ccc(C#N)cc1NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is ZNSZPOIQCZDAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-8-3-4-9(6-11)5-10(8)12-18(15,16)7-17(2,13)14/h3-5,12H,7H2,1-2H3.
What are the key properties of N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide?
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 288.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).