[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C21H29BrN2O6S — CID 98869376

IUPAC[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29BrN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25)/t14-,15-,18-/m0/s1
InChIKeyVWTOETCPMQEPDG-MPGHIAIKSA-N
MW517.44 g/mol
LogP2.71
Rot. Bonds6

About [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 98869376) has the molecular formula C21H29BrN2O6S and a molecular weight of 517.44 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID98869376
Molecular FormulaC21H29BrN2O6S
Molecular Weight517.44 g/mol
Exact Mass516.09
IUPAC Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29BrN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25)/t14-,15-,18-/m0/s1
InChIKeyVWTOETCPMQEPDG-MPGHIAIKSA-N
XLogP2.71
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[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
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 39906080
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98869513
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 98413004
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 98869376) is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VWTOETCPMQEPDG-MPGHIAIKSA-N. The full InChI is InChI=1S/C21H29BrN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25)/t14-,15-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 517.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 98869376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).