N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide

C21H24Cl2N2O5S — CID 53382742

IUPACN-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20+/m0/s1
InChIKeyDOQFJJOYHUUDAI-DFQSSKMNSA-N
MW487.41 g/mol
LogP3.00
Rot. Bonds8

About N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide

N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide (PubChem CID 53382742) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide
PubChem CID53382742
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC NameN-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20+/m0/s1
InChIKeyDOQFJJOYHUUDAI-DFQSSKMNSA-N
XLogP3.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide (CID 53382742) is N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide is O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide?
The InChIKey is DOQFJJOYHUUDAI-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20+/m0/s1.
What are the key properties of N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide?
N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide has a molecular weight of 487.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-3,5-dichlorobenzamide is sourced from PubChem (CID 53382742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).