N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide

C20H25ClN2O6S2 — CID 53382750

IUPACN-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C20H25ClN2O6S2/c21-17-8-4-5-9-20(17)31(27,28)22-13-12-15-10-11-18(19(14-24)29-15)23-30(25,26)16-6-2-1-3-7-16/h1-9,15,18-19,22-24H,10-14H2/t15-,18-,19-/m1/s1
InChIKeyGUQMEAJIVBGVRY-ATZDWAIDSA-N
MW489.02 g/mol
LogP1.90
Rot. Bonds9

About N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide

N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide (PubChem CID 53382750) has the molecular formula C20H25ClN2O6S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide
PubChem CID53382750
Molecular FormulaC20H25ClN2O6S2
Molecular Weight489.02 g/mol
Exact Mass488.08
IUPAC NameN-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C20H25ClN2O6S2/c21-17-8-4-5-9-20(17)31(27,28)22-13-12-15-10-11-18(19(14-24)29-15)23-30(25,26)16-6-2-1-3-7-16/h1-9,15,18-19,22-24H,10-14H2/t15-,18-,19-/m1/s1
InChIKeyGUQMEAJIVBGVRY-ATZDWAIDSA-N
XLogP1.90
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide (CID 53382750) is N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide is O=S(=O)(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1.
What is the InChIKey of N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide?
The InChIKey is GUQMEAJIVBGVRY-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H25ClN2O6S2/c21-17-8-4-5-9-20(17)31(27,28)22-13-12-15-10-11-18(19(14-24)29-15)23-30(25,26)16-6-2-1-3-7-16/h1-9,15,18-19,22-24H,10-14H2/t15-,18-,19-/m1/s1.
What are the key properties of N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide?
N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide has a molecular weight of 489.02 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 53382750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).