N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide

C20H24ClFN2O6S2 — CID 54641725

IUPACN-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cccc(F)c1
InChIInChI=1S/C20H24ClFN2O6S2/c21-14-3-1-5-17(11-14)32(28,29)24-19-8-7-16(30-20(19)13-25)9-10-23-31(26,27)18-6-2-4-15(22)12-18/h1-6,11-12,16,19-20,23-25H,7-10,13H2/t16-,19+,20-/m1/s1
InChIKeyGRRXLXQWHDYMCG-LSTHTHJFSA-N
MW507.01 g/mol
LogP2.03
Rot. Bonds9

About N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide

N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 54641725) has the molecular formula C20H24ClFN2O6S2 and a molecular weight of 507.01 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
PubChem CID54641725
Molecular FormulaC20H24ClFN2O6S2
Molecular Weight507.01 g/mol
Exact Mass506.07
IUPAC NameN-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cccc(F)c1
InChIInChI=1S/C20H24ClFN2O6S2/c21-14-3-1-5-17(11-14)32(28,29)24-19-8-7-16(30-20(19)13-25)9-10-23-31(26,27)18-6-2-4-15(22)12-18/h1-6,11-12,16,19-20,23-25H,7-10,13H2/t16-,19+,20-/m1/s1
InChIKeyGRRXLXQWHDYMCG-LSTHTHJFSA-N
XLogP2.03
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
N-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54643954
1-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54642398
N-[(2S,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54640975
2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
CID 54640474
N-[(2R,3S,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54641325
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54642675
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54640272
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide (CID 54641725) is N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cccc(F)c1.
What is the InChIKey of N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is GRRXLXQWHDYMCG-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H24ClFN2O6S2/c21-14-3-1-5-17(11-14)32(28,29)24-19-8-7-16(30-20(19)13-25)9-10-23-31(26,27)18-6-2-4-15(22)12-18/h1-6,11-12,16,19-20,23-25H,7-10,13H2/t16-,19+,20-/m1/s1.
What are the key properties of N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide?
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 507.01 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 54641725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).