[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C23H33ClN2O6S — CID 39906080

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C23H33ClN2O6S/c1-14-7-5-6-8-20(14)25-22(27)17(4)32-23(28)18-9-10-19(24)21(11-18)33(29,30)26-12-15(2)31-16(3)13-26/h9-11,14-17,20H,5-8,12-13H2,1-4H3,(H,25,27)/t14-,15+,16+,17+,20+/m0/s1
InChIKeyOENMYQFODNMISZ-VMNRDUPSSA-N
MW501.05 g/mol
LogP3.38
Rot. Bonds6

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 39906080) has the molecular formula C23H33ClN2O6S and a molecular weight of 501.05 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID39906080
Molecular FormulaC23H33ClN2O6S
Molecular Weight501.05 g/mol
Exact Mass500.17
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C23H33ClN2O6S/c1-14-7-5-6-8-20(14)25-22(27)17(4)32-23(28)18-9-10-19(24)21(11-18)33(29,30)26-12-15(2)31-16(3)13-26/h9-11,14-17,20H,5-8,12-13H2,1-4H3,(H,25,27)/t14-,15+,16+,17+,20+/m0/s1
InChIKeyOENMYQFODNMISZ-VMNRDUPSSA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate 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

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 98869376
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972405
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 39906080) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is OENMYQFODNMISZ-VMNRDUPSSA-N. The full InChI is InChI=1S/C23H33ClN2O6S/c1-14-7-5-6-8-20(14)25-22(27)17(4)32-23(28)18-9-10-19(24)21(11-18)33(29,30)26-12-15(2)31-16(3)13-26/h9-11,14-17,20H,5-8,12-13H2,1-4H3,(H,25,27)/t14-,15+,16+,17+,20+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 501.05 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 39906080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).