N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide

C19H23FN2O5S — CID 75367830

IUPACN-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1cccc(OCC2(CNS(=O)(=O)c3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C19H23FN2O5S/c1-13-3-2-4-18(22-13)27-12-19(9-16(23)17(24)10-19)11-21-28(25,26)15-7-5-14(20)6-8-15/h2-8,16-17,21,23-24H,9-12H2,1H3/t16-,17+,19?
InChIKeyKRGAGUZRLDEQOR-JJTKIYQPSA-N
MW410.47 g/mol
LogP1.39
Rot. Bonds7

About N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide

N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 75367830) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID75367830
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC NameN-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1cccc(OCC2(CNS(=O)(=O)c3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C19H23FN2O5S/c1-13-3-2-4-18(22-13)27-12-19(9-16(23)17(24)10-19)11-21-28(25,26)15-7-5-14(20)6-8-15/h2-8,16-17,21,23-24H,9-12H2,1H3/t16-,17+,19?
InChIKeyKRGAGUZRLDEQOR-JJTKIYQPSA-N
XLogP1.39
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide (CID 75367830) is N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide is Cc1cccc(OCC2(CNS(=O)(=O)c3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is KRGAGUZRLDEQOR-JJTKIYQPSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-13-3-2-4-18(22-13)27-12-19(9-16(23)17(24)10-19)11-21-28(25,26)15-7-5-14(20)6-8-15/h2-8,16-17,21,23-24H,9-12H2,1H3/t16-,17+,19?.
What are the key properties of N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide?
N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 410.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 75367830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).