methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate

C20H22FN3O5S — CID 647747

IUPACmethyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22FN3O5S/c1-29-19(25)14-4-2-7-18(12-14)30(27,28)24-10-8-16(9-11-24)22-20(26)23-17-6-3-5-15(21)13-17/h2-7,12-13,16H,8-11H2,1H3,(H2,22,23,26)
InChIKeySPYBIHBKPZTFDA-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.59
Rot. Bonds5

About methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate

methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate (PubChem CID 647747) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate
PubChem CID647747
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Namemethyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22FN3O5S/c1-29-19(25)14-4-2-7-18(12-14)30(27,28)24-10-8-16(9-11-24)22-20(26)23-17-6-3-5-15(21)13-17/h2-7,12-13,16H,8-11H2,1H3,(H2,22,23,26)
InChIKeySPYBIHBKPZTFDA-UHFFFAOYSA-N
XLogP2.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate (CID 647747) is methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is SPYBIHBKPZTFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-29-19(25)14-4-2-7-18(12-14)30(27,28)24-10-8-16(9-11-24)22-20(26)23-17-6-3-5-15(21)13-17/h2-7,12-13,16H,8-11H2,1H3,(H2,22,23,26).
What are the key properties of methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate?
methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 435.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).