N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide

C21H27N3O5S — CID 76902417

IUPACN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1Cc2ccccc2C1
InChIInChI=1S/C21H27N3O5S/c1-23(2)30(27,28)20-10-6-5-9-19(20)29-15-21(26)22-11-18(25)14-24-12-16-7-3-4-8-17(16)13-24/h3-10,18,25H,11-15H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyNUIFKYWFAHJEGZ-GOSISDBHSA-N
MW433.53 g/mol
LogP0.81
Rot. Bonds9

About N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide

N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide (PubChem CID 76902417) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
PubChem CID76902417
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1Cc2ccccc2C1
InChIInChI=1S/C21H27N3O5S/c1-23(2)30(27,28)20-10-6-5-9-19(20)29-15-21(26)22-11-18(25)14-24-12-16-7-3-4-8-17(16)13-24/h3-10,18,25H,11-15H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyNUIFKYWFAHJEGZ-GOSISDBHSA-N
XLogP0.81
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
CID 76902418
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(3-pyridin-2-ylphenoxy)acetamide;N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide;1-(1,3-dihydroisoindol-2-yl)-3-[4-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol;(2R)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2S)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
CID 159534710
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 123572260
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
CID 118547120
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 118550001
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[(3S)-piperidin-3-yl]phenoxy]acetamide
CID 118547138
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
CID 118547142

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide?
The IUPAC name of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide (CID 76902417) is N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide.
What is the SMILES notation for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide?
The canonical SMILES for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide is CN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1Cc2ccccc2C1.
What is the InChIKey of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide?
The InChIKey is NUIFKYWFAHJEGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-23(2)30(27,28)20-10-6-5-9-19(20)29-15-21(26)22-11-18(25)14-24-12-16-7-3-4-8-17(16)13-24/h3-10,18,25H,11-15H2,1-2H3,(H,22,26)/t18-/m1/s1.
What are the key properties of N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide?
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide has a molecular weight of 433.53 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide is sourced from PubChem (CID 76902417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).