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

C25H23FN2O5S — CID 129207781

IUPACN-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C25H23FN2O5S/c26-17-5-9-20(25(30)28-34(31,32)19-6-7-19)22(13-17)15-4-8-21-23(12-15)33-14-16(24(21)29)11-18-3-1-2-10-27-18/h1-5,8-10,12-13,16,19,24,29H,6-7,11,14H2,(H,28,30)/t16-,24+/m0/s1
InChIKeyLEINTYMZNNMVKX-UPCLLVRISA-N
MW482.53 g/mol
LogP3.39
Rot. Bonds6

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

N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129207781) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129207781
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC NameN-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C25H23FN2O5S/c26-17-5-9-20(25(30)28-34(31,32)19-6-7-19)22(13-17)15-4-8-21-23(12-15)33-14-16(24(21)29)11-18-3-1-2-10-27-18/h1-5,8-10,12-13,16,19,24,29H,6-7,11,14H2,(H,28,30)/t16-,24+/m0/s1
InChIKeyLEINTYMZNNMVKX-UPCLLVRISA-N
XLogP3.39
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129207781) is N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is O=C(NS(=O)(=O)C1CC1)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O.
What is the InChIKey of N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is LEINTYMZNNMVKX-UPCLLVRISA-N. The full InChI is InChI=1S/C25H23FN2O5S/c26-17-5-9-20(25(30)28-34(31,32)19-6-7-19)22(13-17)15-4-8-21-23(12-15)33-14-16(24(21)29)11-18-3-1-2-10-27-18/h1-5,8-10,12-13,16,19,24,29H,6-7,11,14H2,(H,28,30)/t16-,24+/m0/s1.
What are the key properties of N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 482.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129207781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).