[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C20H27FN2O6S — CID 3893462

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C20H27FN2O6S/c1-14-4-2-3-5-18(14)22-19(24)13-29-20(25)16-12-15(6-7-17(16)21)30(26,27)23-8-10-28-11-9-23/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,22,24)
InChIKeyOXRXOSIVWTZWLX-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.70
Rot. Bonds6

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3893462) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3893462
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C20H27FN2O6S/c1-14-4-2-3-5-18(14)22-19(24)13-29-20(25)16-12-15(6-7-17(16)21)30(26,27)23-8-10-28-11-9-23/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,22,24)
InChIKeyOXRXOSIVWTZWLX-UHFFFAOYSA-N
XLogP1.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699389
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98869513
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 129375697
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3893462) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is CC1CCCCC1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OXRXOSIVWTZWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-14-4-2-3-5-18(14)22-19(24)13-29-20(25)16-12-15(6-7-17(16)21)30(26,27)23-8-10-28-11-9-23/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,22,24).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 442.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3893462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).