N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide

C17H28FN3O5S — CID 28961462

IUPACN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H28FN3O5S/c1-20(2)8-9-21(3)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-6-4-12(18)5-7-13/h4-7,14-17,19,22-23H,8-11H2,1-3H3/t14-,15+,16+,17-/m1/s1
InChIKeyDHUROHLMTINJND-LTIDMASMSA-N
MW405.49 g/mol
LogP-0.91
Rot. Bonds9

About N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide

N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 28961462) has the molecular formula C17H28FN3O5S and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID28961462
Molecular FormulaC17H28FN3O5S
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H28FN3O5S/c1-20(2)8-9-21(3)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-6-4-12(18)5-7-13/h4-7,14-17,19,22-23H,8-11H2,1-3H3/t14-,15+,16+,17-/m1/s1
InChIKeyDHUROHLMTINJND-LTIDMASMSA-N
XLogP-0.91
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide (CID 28961462) is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is DHUROHLMTINJND-LTIDMASMSA-N. The full InChI is InChI=1S/C17H28FN3O5S/c1-20(2)8-9-21(3)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-6-4-12(18)5-7-13/h4-7,14-17,19,22-23H,8-11H2,1-3H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 405.49 g/mol, XLogP of -0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 28961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).