1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide

C9H15N3O2S — CID 91159940

IUPAC1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@H](C)N(C)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C9H15N3O2S/c1-7(2)8(3)12(4)15(13,14)9(5-10)6-11/h7-9H,1-4H3/t8-/m0/s1
InChIKeySIJNZYOMOHMOOJ-QMMMGPOBSA-N
MW229.31 g/mol
LogP0.71
Rot. Bonds4

About 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide

1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide (PubChem CID 91159940) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
PubChem CID91159940
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@H](C)N(C)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C9H15N3O2S/c1-7(2)8(3)12(4)15(13,14)9(5-10)6-11/h7-9H,1-4H3/t8-/m0/s1
InChIKeySIJNZYOMOHMOOJ-QMMMGPOBSA-N
XLogP0.71
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dicyano-N-methyl-N-(3-methylbutan-2-yl)methanesulfonamide
CID 20715329
N-(2-Cyanoethyl)-N-methyl-1-propanesulfonamide
CID 28387040
N-methyl-N-(3-methylbutan-2-yl)propane-2-sulfonamide
CID 63102615
N,N-bis(2-cyanoethyl)propane-1-sulfonamide
CID 64457882
N,N-bis(2-cyanoethyl)ethanesulfonamide
CID 64458085
N-(1-cyano-2-methylpropyl)-N-methylmethanesulfonamide
CID 82125563
1,1-dicyano-N-methyl-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
CID 90745816
N-methyl-N-[(2S)-3-methylbutan-2-yl]propane-2-sulfonamide
CID 153298362
N-methyl-N-[(2R)-3-methylbutan-2-yl]propane-2-sulfonamide
CID 153298653
1,1-dicyano-N-methyl-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide;1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 161622644
N,3-dimethyl-N-propan-2-ylbutane-2-sulfonamide
CID 176640434
1-cyano-N-(1-cyano-2-methylpropyl)-N-methylmethanesulfonamide
CID 10889286

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The IUPAC name of 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide (CID 91159940) is 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The canonical SMILES for 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide is CC(C)[C@H](C)N(C)S(=O)(=O)C(C#N)C#N.
What is the InChIKey of 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The InChIKey is SIJNZYOMOHMOOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(2)8(3)12(4)15(13,14)9(5-10)6-11/h7-9H,1-4H3/t8-/m0/s1.
What are the key properties of 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide has a molecular weight of 229.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyano-N-methyl-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide is sourced from PubChem (CID 91159940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).