3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide

C19H28FN3O5S — CID 54643061

IUPAC3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
SMILESCN1CCN(C(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1
InChIInChI=1S/C19H28FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-4,11,15,17-18,21,24H,5-10,12-13H2,1H3/t15-,17-,18-/m1/s1
InChIKeyCWHKXXCMZYQZOP-KBAYOESNSA-N
MW429.51 g/mol
LogP0.18
Rot. Bonds6

About 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide

3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide (PubChem CID 54643061) has the molecular formula C19H28FN3O5S and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
PubChem CID54643061
Molecular FormulaC19H28FN3O5S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
SMILESCN1CCN(C(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1
InChIInChI=1S/C19H28FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-4,11,15,17-18,21,24H,5-10,12-13H2,1H3/t15-,17-,18-/m1/s1
InChIKeyCWHKXXCMZYQZOP-KBAYOESNSA-N
XLogP0.18
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432
2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638483
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
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-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643183
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642120
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
CID 54641725
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-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54639130

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide (CID 54643061) is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide is CN1CCN(C(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1.
What is the InChIKey of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide?
The InChIKey is CWHKXXCMZYQZOP-KBAYOESNSA-N. The full InChI is InChI=1S/C19H28FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-4,11,15,17-18,21,24H,5-10,12-13H2,1H3/t15-,17-,18-/m1/s1.
What are the key properties of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide?
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54643061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).