4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

C26H25FN2O5S — CID 129208457

IUPAC4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccc(F)cc2-c2ccc3c(c2)OC[C@@H](Cc2ccccn2)[C@@H]3O)CC1
InChIInChI=1S/C26H25FN2O5S/c1-26(9-10-26)35(32,33)29-25(31)20-8-6-18(27)14-22(20)16-5-7-21-23(13-16)34-15-17(24(21)30)12-19-4-2-3-11-28-19/h2-8,11,13-14,17,24,30H,9-10,12,15H2,1H3,(H,29,31)/t17-,24+/m1/s1
InChIKeyPLHBWJXLGZYYHG-OSPHWJPCSA-N
MW496.56 g/mol
LogP3.78
Rot. Bonds6

About 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (PubChem CID 129208457) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
PubChem CID129208457
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccc(F)cc2-c2ccc3c(c2)OC[C@@H](Cc2ccccn2)[C@@H]3O)CC1
InChIInChI=1S/C26H25FN2O5S/c1-26(9-10-26)35(32,33)29-25(31)20-8-6-18(27)14-22(20)16-5-7-21-23(13-16)34-15-17(24(21)30)12-19-4-2-3-11-28-19/h2-8,11,13-14,17,24,30H,9-10,12,15H2,1H3,(H,29,31)/t17-,24+/m1/s1
InChIKeyPLHBWJXLGZYYHG-OSPHWJPCSA-N
XLogP3.78
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (CID 129208457) is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.
What is the SMILES notation for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The canonical SMILES for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is CC1(S(=O)(=O)NC(=O)c2ccc(F)cc2-c2ccc3c(c2)OC[C@@H](Cc2ccccn2)[C@@H]3O)CC1.
What is the InChIKey of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The InChIKey is PLHBWJXLGZYYHG-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-26(9-10-26)35(32,33)29-25(31)20-8-6-18(27)14-22(20)16-5-7-21-23(13-16)34-15-17(24(21)30)12-19-4-2-3-11-28-19/h2-8,11,13-14,17,24,30H,9-10,12,15H2,1H3,(H,29,31)/t17-,24+/m1/s1.
What are the key properties of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide has a molecular weight of 496.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is sourced from PubChem (CID 129208457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).