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

C26H27FN2O5S — CID 129208412

IUPACN-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
InChIKeyDJXXSNJFTPBZSH-BXKMTCNYSA-N
MW498.58 g/mol
LogP4.03
Rot. Bonds5

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

N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129208412) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129208412
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC NameN-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
InChIKeyDJXXSNJFTPBZSH-BXKMTCNYSA-N
XLogP4.03
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129208412) is N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O.
What is the InChIKey of N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is DJXXSNJFTPBZSH-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1.
What are the key properties of N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).