N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide

C20H26N2O3S — CID 71245327

IUPACN-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC)CO2
InChIInChI=1S/C20H26N2O3S/c1-3-26(23,24)22-13-16-9-10-20-18(12-16)17(19(21-2)14-25-20)11-15-7-5-4-6-8-15/h4-10,12,17,19,21-22H,3,11,13-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyACSBTIALBHFLOR-MJGOQNOKSA-N
MW374.51 g/mol
LogP2.43
Rot. Bonds7

About N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide

N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide (PubChem CID 71245327) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
PubChem CID71245327
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC)CO2
InChIInChI=1S/C20H26N2O3S/c1-3-26(23,24)22-13-16-9-10-20-18(12-16)17(19(21-2)14-25-20)11-15-7-5-4-6-8-15/h4-10,12,17,19,21-22H,3,11,13-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyACSBTIALBHFLOR-MJGOQNOKSA-N
XLogP2.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide (CID 71245327) is N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC)CO2.
What is the InChIKey of N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide?
The InChIKey is ACSBTIALBHFLOR-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-26(23,24)22-13-16-9-10-20-18(12-16)17(19(21-2)14-25-20)11-15-7-5-4-6-8-15/h4-10,12,17,19,21-22H,3,11,13-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide?
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 71245327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).