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

C44H44N4O8S2 — CID 159391351

IUPACN-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccncc1)[C@@H]2O.CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccncc1)[C@H]2O
InChIInChI=1S/2C22H22N2O4S/c2*1-29(26,27)24-20-5-3-2-4-18(20)16-6-7-19-21(13-16)28-14-17(22(19)25)12-15-8-10-23-11-9-15/h2*2-11,13,17,22,24-25H,12,14H2,1H3/t2*17-,22+/m10/s1
InChIKeyLMDQFMRHJPWYMZ-UZGZRLCMSA-N
MW820.99 g/mol
LogP6.81
Rot. Bonds10

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

N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 159391351) has the molecular formula C44H44N4O8S2 and a molecular weight of 820.99 g/mol. Its IUPAC name is N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID159391351
Molecular FormulaC44H44N4O8S2
Molecular Weight820.99 g/mol
Exact Mass820.26
IUPAC NameN-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccncc1)[C@@H]2O.CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccncc1)[C@H]2O
InChIInChI=1S/2C22H22N2O4S/c2*1-29(26,27)24-20-5-3-2-4-18(20)16-6-7-19-21(13-16)28-14-17(22(19)25)12-15-8-10-23-11-9-15/h2*2-11,13,17,22,24-25H,12,14H2,1H3/t2*17-,22+/m10/s1
InChIKeyLMDQFMRHJPWYMZ-UZGZRLCMSA-N
XLogP6.81
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 159391351) is N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccncc1)[C@@H]2O.CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccncc1)[C@H]2O.
What is the InChIKey of N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is LMDQFMRHJPWYMZ-UZGZRLCMSA-N. The full InChI is InChI=1S/2C22H22N2O4S/c2*1-29(26,27)24-20-5-3-2-4-18(20)16-6-7-19-21(13-16)28-14-17(22(19)25)12-15-8-10-23-11-9-15/h2*2-11,13,17,22,24-25H,12,14H2,1H3/t2*17-,22+/m10/s1.
What are the key properties of N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 820.99 g/mol, XLogP of 6.81, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159391351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).