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

C23H21FN2O5S — CID 129208446

IUPAC4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C23H21FN2O5S/c1-32(29,30)26-23(28)18-8-6-16(24)12-20(18)14-5-7-19-21(11-14)31-13-15(22(19)27)10-17-4-2-3-9-25-17/h2-9,11-12,15,22,27H,10,13H2,1H3,(H,26,28)/t15-,22+/m1/s1
InChIKeyDVEXKVLBVJHSPR-QRQCRPRQSA-N
MW456.50 g/mol
LogP2.86
Rot. Bonds5

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

4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide (PubChem CID 129208446) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 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-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide
PubChem CID129208446
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C23H21FN2O5S/c1-32(29,30)26-23(28)18-8-6-16(24)12-20(18)14-5-7-19-21(11-14)31-13-15(22(19)27)10-17-4-2-3-9-25-17/h2-9,11-12,15,22,27H,10,13H2,1H3,(H,26,28)/t15-,22+/m1/s1
InChIKeyDVEXKVLBVJHSPR-QRQCRPRQSA-N
XLogP2.86
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.86
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-methylsulfonylbenzamide?
The IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide (CID 129208446) is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide.
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-methylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O.
What is the InChIKey of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide?
The InChIKey is DVEXKVLBVJHSPR-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-32(29,30)26-23(28)18-8-6-16(24)12-20(18)14-5-7-19-21(11-14)31-13-15(22(19)27)10-17-4-2-3-9-25-17/h2-9,11-12,15,22,27H,10,13H2,1H3,(H,26,28)/t15-,22+/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-methylsulfonylbenzamide?
4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-methylsulfonylbenzamide has a molecular weight of 456.50 g/mol, XLogP of 2.86, 5 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-methylsulfonylbenzamide is sourced from PubChem (CID 129208446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).