N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide

C24H30FN3O6S — CID 67427902

IUPACN-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide
SMILESCOc1cccc(O)c1C(=O)NC(C1(c2cccc(F)c2)CCNCC1)S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C24H30FN3O6S/c1-34-20-7-3-6-19(30)21(20)22(31)27-23(35(32,33)28-13-8-18(29)15-28)24(9-11-26-12-10-24)16-4-2-5-17(25)14-16/h2-7,14,18,23,26,29-30H,8-13,15H2,1H3,(H,27,31)
InChIKeyBMYCXEQQPGOZIN-UHFFFAOYSA-N
MW507.58 g/mol
LogP1.31
Rot. Bonds7

About N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide

N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide (PubChem CID 67427902) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide
PubChem CID67427902
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC NameN-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide
SMILESCOc1cccc(O)c1C(=O)NC(C1(c2cccc(F)c2)CCNCC1)S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C24H30FN3O6S/c1-34-20-7-3-6-19(30)21(20)22(31)27-23(35(32,33)28-13-8-18(29)15-28)24(9-11-26-12-10-24)16-4-2-5-17(25)14-16/h2-7,14,18,23,26,29-30H,8-13,15H2,1H3,(H,27,31)
InChIKeyBMYCXEQQPGOZIN-UHFFFAOYSA-N
XLogP1.31
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide?
The IUPAC name of N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide (CID 67427902) is N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide is COc1cccc(O)c1C(=O)NC(C1(c2cccc(F)c2)CCNCC1)S(=O)(=O)N1CCC(O)C1.
What is the InChIKey of N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide?
The InChIKey is BMYCXEQQPGOZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-34-20-7-3-6-19(30)21(20)22(31)27-23(35(32,33)28-13-8-18(29)15-28)24(9-11-26-12-10-24)16-4-2-5-17(25)14-16/h2-7,14,18,23,26,29-30H,8-13,15H2,1H3,(H,27,31).
What are the key properties of N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide?
N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide has a molecular weight of 507.58 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]-2-hydroxy-6-methoxybenzamide is sourced from PubChem (CID 67427902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).