[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C23H31FN2O8S2 — CID 98412131

About [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 98412131) has the molecular formula C23H31FN2O8S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 98412131
• Molecular Formula: C23H31FN2O8S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.15
• IUPAC Name: [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
• SMILES: O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
• InChI: InChI=1S/C23H31FN2O8S2/c24-21-7-6-19(36(31,32)25-9-11-33-12-10-25)14-20(21)23(28)34-15-22(27)26(17-4-2-1-3-5-17)18-8-13-35(29,30)16-18/h6-7,14,17-18H,1-5,8-13,15-16H2/t18-/m1/s1
• InChIKey: MEBBFPQKQCLUDC-GOSISDBHSA-N
• XLogP: 1.35
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 98412131) is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.

What is the InChIKey of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?

The InChIKey is MEBBFPQKQCLUDC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31FN2O8S2/c24-21-7-6-19(36(31,32)25-9-11-33-12-10-25)14-20(21)23(28)34-15-22(27)26(17-4-2-1-3-5-17)18-8-13-35(29,30)16-18/h6-7,14,17-18H,1-5,8-13,15-16H2/t18-/m1/s1.

What are the key properties of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 546.64 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 98412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).