N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide

C25H33N3O5S — CID 54643183

IUPACN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
InChIInChI=1S/C25H33N3O5S/c1-19-7-10-22(11-8-19)34(31,32)26-23-12-9-21(33-24(23)18-29)17-25(30)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-8,10-11,21,23-24,26,29H,9,12-18H2,1H3/t21-,23+,24-/m0/s1
InChIKeyJLKQQBDNBMSOOB-QTJGBDASSA-N
MW487.62 g/mol
LogP1.92
Rot. Bonds7

About N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54643183) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID54643183
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
InChIInChI=1S/C25H33N3O5S/c1-19-7-10-22(11-8-19)34(31,32)26-23-12-9-21(33-24(23)18-29)17-25(30)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-8,10-11,21,23-24,26,29H,9,12-18H2,1H3/t21-,23+,24-/m0/s1
InChIKeyJLKQQBDNBMSOOB-QTJGBDASSA-N
XLogP1.92
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642120
N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643508
N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54639130
N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54639128
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54643222
N-[(2R,3R,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54638318
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54643329
N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54643328
N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642895
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643111

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide (CID 54643183) is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1.
What is the InChIKey of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is JLKQQBDNBMSOOB-QTJGBDASSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-19-7-10-22(11-8-19)34(31,32)26-23-12-9-21(33-24(23)18-29)17-25(30)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-8,10-11,21,23-24,26,29H,9,12-18H2,1H3/t21-,23+,24-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54643183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).