[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C19H24N2O4S — CID 95787350

IUPAC[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C#N)C3CC3)cc2)C1
InChIInChI=1S/C19H24N2O4S/c1-13-9-14(2)12-21(11-13)26(23,24)17-7-5-16(6-8-17)19(22)25-18(10-20)15-3-4-15/h5-8,13-15,18H,3-4,9,11-12H2,1-2H3/t13-,14+,18-/m0/s1
InChIKeyPVLVZXZMTZJINX-IYOUNJFTSA-N
MW376.48 g/mol
LogP2.81
Rot. Bonds5

About [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 95787350) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID95787350
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C#N)C3CC3)cc2)C1
InChIInChI=1S/C19H24N2O4S/c1-13-9-14(2)12-21(11-13)26(23,24)17-7-5-16(6-8-17)19(22)25-18(10-20)15-3-4-15/h5-8,13-15,18H,3-4,9,11-12H2,1-2H3/t13-,14+,18-/m0/s1
InChIKeyPVLVZXZMTZJINX-IYOUNJFTSA-N
XLogP2.81
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197040
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
N-[(1S)-1-cyclopropylethyl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9478716
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123965
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123964
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 98316960
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55530393
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 95787350) is [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C#N)C3CC3)cc2)C1.
What is the InChIKey of [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PVLVZXZMTZJINX-IYOUNJFTSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13-9-14(2)12-21(11-13)26(23,24)17-7-5-16(6-8-17)19(22)25-18(10-20)15-3-4-15/h5-8,13-15,18H,3-4,9,11-12H2,1-2H3/t13-,14+,18-/m0/s1.
What are the key properties of [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 376.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 95787350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).