[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C23H34N2O5S — CID 2568502

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H34N2O5S/c1-16-8-7-9-20(18(16)3)24-22(26)15-30-23(27)19-11-10-17(2)21(14-19)31(28,29)25-12-5-4-6-13-25/h10-11,14,16,18,20H,4-9,12-13,15H2,1-3H3,(H,24,26)/t16?,18-,20+/m1/s1
InChIKeyVFEMHNUNCWVVSM-QDKIRNHSSA-N
MW450.60 g/mol
LogP3.27
Rot. Bonds6

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2568502) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2568502
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H34N2O5S/c1-16-8-7-9-20(18(16)3)24-22(26)15-30-23(27)19-11-10-17(2)21(14-19)31(28,29)25-12-5-4-6-13-25/h10-11,14,16,18,20H,4-9,12-13,15H2,1-3H3,(H,24,26)/t16?,18-,20+/m1/s1
InChIKeyVFEMHNUNCWVVSM-QDKIRNHSSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 41070809
[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-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 11917143
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2568502) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VFEMHNUNCWVVSM-QDKIRNHSSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-8-7-9-20(18(16)3)24-22(26)15-30-23(27)19-11-10-17(2)21(14-19)31(28,29)25-12-5-4-6-13-25/h10-11,14,16,18,20H,4-9,12-13,15H2,1-3H3,(H,24,26)/t16?,18-,20+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 450.60 g/mol, XLogP of 3.27, 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] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2568502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).