N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide

C22H27FN2O5S — CID 71693580

IUPACN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1=CC=C(C=C1)[C@@H]2[C@H](N(C(=O)CO2)CC3=CC=C(C=C3)F)CO
InChIInChI=1S/C22H27FN2O5S/c1-2-3-12-31(28,29)24-19-10-6-17(7-11-19)22-20(14-26)25(21(27)15-30-22)13-16-4-8-18(23)9-5-16/h4-11,20,22,24,26H,2-3,12-15H2,1H3/t20-,22-/m1/s1
InChIKeyRKWZIACNMSNHGY-IFMALSPDSA-N
MW450.50 g/mol
LogP2.10
Rot. Bonds9

About N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide

N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide (PubChem CID 71693580) has the molecular formula C22H27FN2O5S and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide
PubChem CID71693580
Molecular FormulaC22H27FN2O5S
Molecular Weight450.50 g/mol
Exact Mass450.16
IUPAC NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1=CC=C(C=C1)[C@@H]2[C@H](N(C(=O)CO2)CC3=CC=C(C=C3)F)CO
InChIInChI=1S/C22H27FN2O5S/c1-2-3-12-31(28,29)24-19-10-6-17(7-11-19)22-20(14-26)25(21(27)15-30-22)13-16-4-8-18(23)9-5-16/h4-11,20,22,24,26H,2-3,12-15H2,1H3/t20-,22-/m1/s1
InChIKeyRKWZIACNMSNHGY-IFMALSPDSA-N
XLogP2.10
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity670

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide (CID 71693580) is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC1=CC=C(C=C1)[C@@H]2[C@H](N(C(=O)CO2)CC3=CC=C(C=C3)F)CO.
What is the InChIKey of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide?
The InChIKey is RKWZIACNMSNHGY-IFMALSPDSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-2-3-12-31(28,29)24-19-10-6-17(7-11-19)22-20(14-26)25(21(27)15-30-22)13-16-4-8-18(23)9-5-16/h4-11,20,22,24,26H,2-3,12-15H2,1H3/t20-,22-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide?
N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide has a molecular weight of 450.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 71693580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).