N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide

C15H21N3O2S — CID 129402696

IUPACN-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@@H](C#N)C2)cc1
InChIInChI=1S/C15H21N3O2S/c1-21(19,20)17-11-12-5-7-14(8-6-12)18-15-4-2-3-13(9-15)10-16/h5-8,13,15,17-18H,2-4,9,11H2,1H3/t13-,15-/m1/s1
InChIKeyQOWIRGNCZREAOR-UKRRQHHQSA-N
MW307.42 g/mol
LogP2.23
Rot. Bonds5

About N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide

N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 129402696) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide
PubChem CID129402696
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@@H](C#N)C2)cc1
InChIInChI=1S/C15H21N3O2S/c1-21(19,20)17-11-12-5-7-14(8-6-12)18-15-4-2-3-13(9-15)10-16/h5-8,13,15,17-18H,2-4,9,11H2,1H3/t13-,15-/m1/s1
InChIKeyQOWIRGNCZREAOR-UKRRQHHQSA-N
XLogP2.23
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide (CID 129402696) is N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@@H](C#N)C2)cc1.
What is the InChIKey of N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is QOWIRGNCZREAOR-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-21(19,20)17-11-12-5-7-14(8-6-12)18-15-4-2-3-13(9-15)10-16/h5-8,13,15,17-18H,2-4,9,11H2,1H3/t13-,15-/m1/s1.
What are the key properties of N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide?
N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(1R,3R)-3-cyanocyclohexyl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 129402696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).