N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C21H24N2O5S — CID 169415587

IUPACN-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=C(CO)N1CC[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C21H24N2O5S/c24-14-21(25)23-10-8-18(15-4-2-1-3-5-15)19(13-23)22-29(26,27)17-6-7-20-16(12-17)9-11-28-20/h1-7,12,18-19,22,24H,8-11,13-14H2/t18-,19-/m0/s1
InChIKeyIQOJUFLJOQSEBJ-OALUTQOASA-N
MW416.50 g/mol
LogP1.28
Rot. Bonds5

About N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 169415587) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID169415587
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=C(CO)N1CC[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C21H24N2O5S/c24-14-21(25)23-10-8-18(15-4-2-1-3-5-15)19(13-23)22-29(26,27)17-6-7-20-16(12-17)9-11-28-20/h1-7,12,18-19,22,24H,8-11,13-14H2/t18-,19-/m0/s1
InChIKeyIQOJUFLJOQSEBJ-OALUTQOASA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorocyclopentyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126857791
3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-N-ethylpyrrolidine-1-carboxamide
CID 139006719
2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 12073962
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55542508
N-(4-hydroxycyclohexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43389822
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129005271
N-(1-hydroxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43501667
N-[(2S)-1-hydroxybutan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 104981893
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
N-butan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60647656
N-[3-(hydroxymethyl)phenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60661387

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 169415587) is N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is O=C(CO)N1CC[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is IQOJUFLJOQSEBJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-14-21(25)23-10-8-18(15-4-2-1-3-5-15)19(13-23)22-29(26,27)17-6-7-20-16(12-17)9-11-28-20/h1-7,12,18-19,22,24H,8-11,13-14H2/t18-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 416.50 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 169415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).