N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide

C23H23FN2O5S — CID 23285894

IUPACN-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc3n2CCC3c2ccc(NS(=O)(=O)CCO)cc2F)cc1
InChIInChI=1S/C23H23FN2O5S/c1-31-17-5-2-15(3-6-17)23(28)22-9-8-21-19(10-11-26(21)22)18-7-4-16(14-20(18)24)25-32(29,30)13-12-27/h2-9,14,19,25,27H,10-13H2,1H3
InChIKeyANKRTAMUXQWSKY-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.14
Rot. Bonds8

About N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 23285894) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID23285894
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC NameN-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc3n2CCC3c2ccc(NS(=O)(=O)CCO)cc2F)cc1
InChIInChI=1S/C23H23FN2O5S/c1-31-17-5-2-15(3-6-17)23(28)22-9-8-21-19(10-11-26(21)22)18-7-4-16(14-20(18)24)25-32(29,30)13-12-27/h2-9,14,19,25,27H,10-13H2,1H3
InChIKeyANKRTAMUXQWSKY-UHFFFAOYSA-N
XLogP3.14
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 23285894) is N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide is COc1ccc(C(=O)c2ccc3n2CCC3c2ccc(NS(=O)(=O)CCO)cc2F)cc1.
What is the InChIKey of N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is ANKRTAMUXQWSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-31-17-5-2-15(3-6-17)23(28)22-9-8-21-19(10-11-26(21)22)18-7-4-16(14-20(18)24)25-32(29,30)13-12-27/h2-9,14,19,25,27H,10-13H2,1H3.
What are the key properties of N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide?
N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 458.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 23285894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).