[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C26H39N3O6S — CID 129375697

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C26H39N3O6S/c1-19-7-6-8-23(20(19)2)27-25(30)18-35-26(31)22-17-21(36(32,33)29-11-4-3-5-12-29)9-10-24(22)28-13-15-34-16-14-28/h9-10,17,19-20,23H,3-8,11-16,18H2,1-2H3,(H,27,30)/t19-,20+,23+/m1/s1
InChIKeyCJQSLBHAGYUEPH-QTEQDKRBSA-N
MW521.68 g/mol
LogP2.80
Rot. Bonds7

About [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 129375697) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID129375697
Molecular FormulaC26H39N3O6S
Molecular Weight521.68 g/mol
Exact Mass521.26
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C26H39N3O6S/c1-19-7-6-8-23(20(19)2)27-25(30)18-35-26(31)22-17-21(36(32,33)29-11-4-3-5-12-29)9-10-24(22)28-13-15-34-16-14-28/h9-10,17,19-20,23H,3-8,11-16,18H2,1-2H3,(H,27,30)/t19-,20+,23+/m1/s1
InChIKeyCJQSLBHAGYUEPH-QTEQDKRBSA-N
XLogP2.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate with MolForge

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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-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
[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-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3893462
[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] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606
N-(2-methylcyclohexyl)-2-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 55346771
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 41124338

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 129375697) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CJQSLBHAGYUEPH-QTEQDKRBSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-19-7-6-8-23(20(19)2)27-25(30)18-35-26(31)22-17-21(36(32,33)29-11-4-3-5-12-29)9-10-24(22)28-13-15-34-16-14-28/h9-10,17,19-20,23H,3-8,11-16,18H2,1-2H3,(H,27,30)/t19-,20+,23+/m1/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 521.68 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 129375697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).