N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide

C13H16N2O2S2 — CID 86817569

IUPACN-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)N(C)C1(C#N)CCC1
InChIInChI=1S/C13H16N2O2S2/c1-15(13(10-14)8-5-9-13)19(16,17)12-7-4-3-6-11(12)18-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyAKLCPIZECWWZQN-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.48
Rot. Bonds4

About N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide

N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide (PubChem CID 86817569) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide
PubChem CID86817569
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC NameN-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)N(C)C1(C#N)CCC1
InChIInChI=1S/C13H16N2O2S2/c1-15(13(10-14)8-5-9-13)19(16,17)12-7-4-3-6-11(12)18-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyAKLCPIZECWWZQN-UHFFFAOYSA-N
XLogP2.48
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanocyclobutyl)-N-methylbenzenesulfonamide
CID 75483859
N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 167745470
1-(2-Methylsulfonylphenyl)sulfonylpiperidine-4-carbonitrile
CID 48946415
1-(Benzenesulfonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 65990548
N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 75426137
N-(1-cyano-1-cyclopropylethyl)-4-ethylsulfonyl-N-methylbenzenesulfonamide
CID 86807259
N-(2-cyanopropan-2-yl)-2-methylsulfanylbenzenesulfonamide
CID 86817568
N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide
CID 86922492
N-[(1R)-1-cyano-1-cyclopropylethyl]-4-ethylsulfonyl-N-methylbenzenesulfonamide
CID 97827601
N-[(1S)-1-cyano-1-cyclopropylethyl]-4-ethylsulfonyl-N-methylbenzenesulfonamide
CID 97827602
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 132385531

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide (CID 86817569) is N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide is CSc1ccccc1S(=O)(=O)N(C)C1(C#N)CCC1.
What is the InChIKey of N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide?
The InChIKey is AKLCPIZECWWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-15(13(10-14)8-5-9-13)19(16,17)12-7-4-3-6-11(12)18-2/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide?
N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide has a molecular weight of 296.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 86817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).