[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H29FN2O6S — CID 5197933

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C
InChIInChI=1S/C21H29FN2O6S/c1-14-4-3-5-19(15(14)2)23-20(25)13-30-21(26)17-12-16(6-7-18(17)22)31(27,28)24-8-10-29-11-9-24/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3,(H,23,25)
InChIKeyXPZWMJRAJFAMQJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.94
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 5197933) has the molecular formula C21H29FN2O6S and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID5197933
Molecular FormulaC21H29FN2O6S
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C
InChIInChI=1S/C21H29FN2O6S/c1-14-4-3-5-19(15(14)2)23-20(25)13-30-21(26)17-12-16(6-7-18(17)22)31(27,28)24-8-10-29-11-9-24/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3,(H,23,25)
InChIKeyXPZWMJRAJFAMQJ-UHFFFAOYSA-N
XLogP1.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 5197933) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is CC1CCCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XPZWMJRAJFAMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O6S/c1-14-4-3-5-19(15(14)2)23-20(25)13-30-21(26)17-12-16(6-7-18(17)22)31(27,28)24-8-10-29-11-9-24/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 456.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5197933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).