(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C24H26FN3O6S — CID 118722808

IUPAC(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H26FN3O6S/c25-15-1-5-17(6-2-15)27-11-13-28(14-12-27)35(32,33)18-7-3-16(4-8-18)26-23(29)21-19-9-10-20(34-19)22(21)24(30)31/h1-8,19-22H,9-14H2,(H,26,29)(H,30,31)/t19-,20+,21?,22?/m0/s1
InChIKeyOQQOUXVIIAVQIZ-QINBWVTOSA-N
MW503.55 g/mol
LogP2.15
Rot. Bonds6

About (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118722808) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID118722808
Molecular FormulaC24H26FN3O6S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H26FN3O6S/c25-15-1-5-17(6-2-15)27-11-13-28(14-12-27)35(32,33)18-7-3-16(4-8-18)26-23(29)21-19-9-10-20(34-19)22(21)24(30)31/h1-8,19-22H,9-14H2,(H,26,29)(H,30,31)/t19-,20+,21?,22?/m0/s1
InChIKeyOQQOUXVIIAVQIZ-QINBWVTOSA-N
XLogP2.15
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 118722808) is (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OQQOUXVIIAVQIZ-QINBWVTOSA-N. The full InChI is InChI=1S/C24H26FN3O6S/c25-15-1-5-17(6-2-15)27-11-13-28(14-12-27)35(32,33)18-7-3-16(4-8-18)26-23(29)21-19-9-10-20(34-19)22(21)24(30)31/h1-8,19-22H,9-14H2,(H,26,29)(H,30,31)/t19-,20+,21?,22?/m0/s1.
What are the key properties of (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118722808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).