[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C20H27BrN2O6S — CID 4623868

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C20H27BrN2O6S/c1-22(16-5-3-2-4-6-16)19(24)14-29-20(25)15-7-8-17(21)18(13-15)30(26,27)23-9-11-28-12-10-23/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeySHLHRWQCEFRPOJ-UHFFFAOYSA-N
MW503.42 g/mol
LogP2.42
Rot. Bonds6

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4623868) has the molecular formula C20H27BrN2O6S and a molecular weight of 503.42 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4623868
Molecular FormulaC20H27BrN2O6S
Molecular Weight503.42 g/mol
Exact Mass502.08
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C20H27BrN2O6S/c1-22(16-5-3-2-4-6-16)19(24)14-29-20(25)15-7-8-17(21)18(13-15)30(26,27)23-9-11-28-12-10-23/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeySHLHRWQCEFRPOJ-UHFFFAOYSA-N
XLogP2.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 4623868) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SHLHRWQCEFRPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O6S/c1-22(16-5-3-2-4-6-16)19(24)14-29-20(25)15-7-8-17(21)18(13-15)30(26,27)23-9-11-28-12-10-23/h7-8,13,16H,2-6,9-12,14H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 503.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4623868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).