4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide

C13H17N3O2S — CID 119050895

IUPAC4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide
SMILESCN(CC1CCC1)c1cc(S(N)(=O)=O)ccc1C#N
InChIInChI=1S/C13H17N3O2S/c1-16(9-10-3-2-4-10)13-7-12(19(15,17)18)6-5-11(13)8-14/h5-7,10H,2-4,9H2,1H3,(H2,15,17,18)
InChIKeyAMWJURXUWQBOJN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.44
Rot. Bonds4

About 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide

4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide (PubChem CID 119050895) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide
PubChem CID119050895
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide
SMILESCN(CC1CCC1)c1cc(S(N)(=O)=O)ccc1C#N
InChIInChI=1S/C13H17N3O2S/c1-16(9-10-3-2-4-10)13-7-12(19(15,17)18)6-5-11(13)8-14/h5-7,10H,2-4,9H2,1H3,(H2,15,17,18)
InChIKeyAMWJURXUWQBOJN-UHFFFAOYSA-N
XLogP1.44
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide?
The IUPAC name of 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide (CID 119050895) is 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide.
What is the SMILES notation for 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide?
The canonical SMILES for 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide is CN(CC1CCC1)c1cc(S(N)(=O)=O)ccc1C#N.
What is the InChIKey of 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide?
The InChIKey is AMWJURXUWQBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-16(9-10-3-2-4-10)13-7-12(19(15,17)18)6-5-11(13)8-14/h5-7,10H,2-4,9H2,1H3,(H2,15,17,18).
What are the key properties of 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide?
4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[cyclobutylmethyl(methyl)amino]benzenesulfonamide is sourced from PubChem (CID 119050895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).