[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C25H29N3O5S — CID 98614289

IUPAC[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-19-9-6-7-18-28(19)34(31,32)23-14-12-21(13-15-23)25(30)33-20(2)24(29)27(17-8-16-26)22-10-4-3-5-11-22/h3-5,10-15,19-20H,6-9,17-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyHZAYGPPNEJUQSY-VQTJNVASSA-N
MW483.59 g/mol
LogP3.74
Rot. Bonds8

About [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 98614289) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID98614289
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-19-9-6-7-18-28(19)34(31,32)23-14-12-21(13-15-23)25(30)33-20(2)24(29)27(17-8-16-26)22-10-4-3-5-11-22/h3-5,10-15,19-20H,6-9,17-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyHZAYGPPNEJUQSY-VQTJNVASSA-N
XLogP3.74
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881622
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
N-methyl-4-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 51161111
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829674
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 98614289) is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is HZAYGPPNEJUQSY-VQTJNVASSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-19-9-6-7-18-28(19)34(31,32)23-14-12-21(13-15-23)25(30)33-20(2)24(29)27(17-8-16-26)22-10-4-3-5-11-22/h3-5,10-15,19-20H,6-9,17-18H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 483.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 98614289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).