[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C22H31ClN2O5S — CID 25401126

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H31ClN2O5S/c1-15-8-7-9-16(2)25(15)21(26)17(3)30-22(27)19-14-18(10-11-20(19)23)31(28,29)24-12-5-4-6-13-24/h10-11,14-17H,4-9,12-13H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyDSPNPIGOMUSTFG-BRWVUGGUSA-N
MW471.02 g/mol
LogP3.85
Rot. Bonds5

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 25401126) has the molecular formula C22H31ClN2O5S and a molecular weight of 471.02 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID25401126
Molecular FormulaC22H31ClN2O5S
Molecular Weight471.02 g/mol
Exact Mass470.16
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H31ClN2O5S/c1-15-8-7-9-16(2)25(15)21(26)17(3)30-22(27)19-14-18(10-11-20(19)23)31(28,29)24-12-5-4-6-13-24/h10-11,14-17H,4-9,12-13H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyDSPNPIGOMUSTFG-BRWVUGGUSA-N
XLogP3.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466283
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318389
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 25401126) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DSPNPIGOMUSTFG-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H31ClN2O5S/c1-15-8-7-9-16(2)25(15)21(26)17(3)30-22(27)19-14-18(10-11-20(19)23)31(28,29)24-12-5-4-6-13-24/h10-11,14-17H,4-9,12-13H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 471.02 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 25401126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).