(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide

C24H24N4O3S — CID 143817075

IUPAC(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)c1cc(-c2ccc([C@@H]3CC3(C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIInChI=1S/C24H24N4O3S/c1-32(30,31)22-12-18(9-10-19(22)14-25)16-5-7-17(8-6-16)20-13-24(20,15-26)28-23(29)21-4-2-3-11-27-21/h5-10,12,20-21,27H,2-4,11,13H2,1H3,(H,28,29)/t20-,21-,24?/m0/s1
InChIKeyDEUBBHDJTMBINL-GAIPOIILSA-N
MW448.55 g/mol
LogP2.64
Rot. Bonds5

About (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide (PubChem CID 143817075) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
PubChem CID143817075
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)c1cc(-c2ccc([C@@H]3CC3(C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIInChI=1S/C24H24N4O3S/c1-32(30,31)22-12-18(9-10-19(22)14-25)16-5-7-17(8-6-16)20-13-24(20,15-26)28-23(29)21-4-2-3-11-27-21/h5-10,12,20-21,27H,2-4,11,13H2,1H3,(H,28,29)/t20-,21-,24?/m0/s1
InChIKeyDEUBBHDJTMBINL-GAIPOIILSA-N
XLogP2.64
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R,2R)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanocyclopropyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055004
(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67054969
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
N-(2-methyl-5-methylsulfonylphenyl)piperidine-2-carboxamide
CID 43703422
(1S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86275612
4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
CID 159470600
N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide
CID 82708278
N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77219462
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
N-[4-(methanesulfonamido)phenyl]piperidine-2-carboxamide
CID 43709925
(2R)-N-(4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119670939
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide (CID 143817075) is (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide is CS(=O)(=O)c1cc(-c2ccc([C@@H]3CC3(C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N.
What is the InChIKey of (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide?
The InChIKey is DEUBBHDJTMBINL-GAIPOIILSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-32(30,31)22-12-18(9-10-19(22)14-25)16-5-7-17(8-6-16)20-13-24(20,15-26)28-23(29)21-4-2-3-11-27-21/h5-10,12,20-21,27H,2-4,11,13H2,1H3,(H,28,29)/t20-,21-,24?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide?
(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide is sourced from PubChem (CID 143817075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).