3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

C16H25ClN2O6S2 — CID 54639652

IUPAC3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1
InChIInChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15-,16-/m0/s1
InChIKeyPCAWZXQDZTWTAN-BPUTZDHNSA-N
MW440.97 g/mol
LogP0.86
Rot. Bonds9

About 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (PubChem CID 54639652) has the molecular formula C16H25ClN2O6S2 and a molecular weight of 440.97 g/mol. Its IUPAC name is 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
PubChem CID54639652
Molecular FormulaC16H25ClN2O6S2
Molecular Weight440.97 g/mol
Exact Mass440.08
IUPAC Name3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1
InChIInChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15-,16-/m0/s1
InChIKeyPCAWZXQDZTWTAN-BPUTZDHNSA-N
XLogP0.86
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (CID 54639652) is 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is CCS(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1.
What is the InChIKey of 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The InChIKey is PCAWZXQDZTWTAN-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15-,16-/m0/s1.
What are the key properties of 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide has a molecular weight of 440.97 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).