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

C25H25FN2O5S — CID 138739657

IUPAC4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C25H25FN2O5S/c1-15(2)34(31,32)28-25(30)20-9-7-18(26)13-22(20)16-6-8-21-23(12-16)33-14-17(24(21)29)11-19-5-3-4-10-27-19/h3-10,12-13,15,17,24,29H,11,14H2,1-2H3,(H,28,30)/t17-,24+/m1/s1
InChIKeyMQNBENITBASSJJ-OSPHWJPCSA-N
MW484.55 g/mol
LogP3.64
Rot. Bonds6

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

4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide (PubChem CID 138739657) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 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-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide
PubChem CID138739657
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C25H25FN2O5S/c1-15(2)34(31,32)28-25(30)20-9-7-18(26)13-22(20)16-6-8-21-23(12-16)33-14-17(24(21)29)11-19-5-3-4-10-27-19/h3-10,12-13,15,17,24,29H,11,14H2,1-2H3,(H,28,30)/t17-,24+/m1/s1
InChIKeyMQNBENITBASSJJ-OSPHWJPCSA-N
XLogP3.64
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.64
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-propan-2-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide (CID 138739657) is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide.
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-propan-2-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide is CC(C)S(=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-propan-2-ylsulfonylbenzamide?
The InChIKey is MQNBENITBASSJJ-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-15(2)34(31,32)28-25(30)20-9-7-18(26)13-22(20)16-6-8-21-23(12-16)33-14-17(24(21)29)11-19-5-3-4-10-27-19/h3-10,12-13,15,17,24,29H,11,14H2,1-2H3,(H,28,30)/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-propan-2-ylsulfonylbenzamide?
4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-propan-2-ylsulfonylbenzamide has a molecular weight of 484.55 g/mol, XLogP of 3.64, 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-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 138739657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).