4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide

C28H30FN3O6S2 — CID 54627938

IUPAC4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30FN3O6S2/c1-20-17-32(21(2)19-33)40(36,37)28-11-6-23(5-4-22-12-14-30-15-13-22)16-26(28)38-27(20)18-31(3)39(34,35)25-9-7-24(29)8-10-25/h6-16,20-21,27,33H,17-19H2,1-3H3/t20-,21+,27-/m1/s1
InChIKeyYKPSJTGOQQELHG-PBDKAQRYSA-N
MW587.70 g/mol
LogP2.71
Rot. Bonds6

About 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 54627938) has the molecular formula C28H30FN3O6S2 and a molecular weight of 587.70 g/mol. Its IUPAC name is 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID54627938
Molecular FormulaC28H30FN3O6S2
Molecular Weight587.70 g/mol
Exact Mass587.16
IUPAC Name4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30FN3O6S2/c1-20-17-32(21(2)19-33)40(36,37)28-11-6-23(5-4-22-12-14-30-15-13-22)16-26(28)38-27(20)18-31(3)39(34,35)25-9-7-24(29)8-10-25/h6-16,20-21,27,33H,17-19H2,1-3H3/t20-,21+,27-/m1/s1
InChIKeyYKPSJTGOQQELHG-PBDKAQRYSA-N
XLogP2.71
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54618801
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54618855
N-[[(4S,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54621453
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623288
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623293
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625406
3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54624919
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54629831
4-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54618891
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54627417
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54625661
3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54623738

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide (CID 54627938) is 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is YKPSJTGOQQELHG-PBDKAQRYSA-N. The full InChI is InChI=1S/C28H30FN3O6S2/c1-20-17-32(21(2)19-33)40(36,37)28-11-6-23(5-4-22-12-14-30-15-13-22)16-26(28)38-27(20)18-31(3)39(34,35)25-9-7-24(29)8-10-25/h6-16,20-21,27,33H,17-19H2,1-3H3/t20-,21+,27-/m1/s1.
What are the key properties of 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 587.70 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54627938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).