[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C22H31ClN2O5S — CID 41166521

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H31ClN2O5S/c1-15-7-6-8-20(16(15)2)24-21(26)14-30-22(27)18-13-17(9-10-19(18)23)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,20H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15-,16-,20+/m1/s1
InChIKeyZILXKIAIXPUGKG-QINHECLXSA-N
MW471.02 g/mol
LogP3.61
Rot. Bonds6

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 41166521) has the molecular formula C22H31ClN2O5S and a molecular weight of 471.02 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID41166521
Molecular FormulaC22H31ClN2O5S
Molecular Weight471.02 g/mol
Exact Mass470.16
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H31ClN2O5S/c1-15-7-6-8-20(16(15)2)24-21(26)14-30-22(27)18-13-17(9-10-19(18)23)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,20H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15-,16-,20+/m1/s1
InChIKeyZILXKIAIXPUGKG-QINHECLXSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 129375697
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 129375967
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42899454

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 41166521) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZILXKIAIXPUGKG-QINHECLXSA-N. The full InChI is InChI=1S/C22H31ClN2O5S/c1-15-7-6-8-20(16(15)2)24-21(26)14-30-22(27)18-13-17(9-10-19(18)23)31(28,29)25-11-4-3-5-12-25/h9-10,13,15-16,20H,3-8,11-12,14H2,1-2H3,(H,24,26)/t15-,16-,20+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 471.02 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 41166521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).