N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide

C14H21ClN2O4S — CID 54640002

IUPACN-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide
SMILESNCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14+/m0/s1
InChIKeyKZMUEAIOUSMXHL-IACUBPJLSA-N
MW348.85 g/mol
LogP0.88
Rot. Bonds6

About N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide

N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide (PubChem CID 54640002) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide
PubChem CID54640002
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC NameN-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide
SMILESNCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14+/m0/s1
InChIKeyKZMUEAIOUSMXHL-IACUBPJLSA-N
XLogP0.88
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea
CID 54640414
2-chloro-N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54640559
2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54640563
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-chlorobenzenesulfonamide
CID 11884365
4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961374
N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-chlorobenzenesulfonamide
CID 53382750
3-chloro-N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54639649
3-chloro-N-[(2R,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54639650
3-chloro-N-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54639651
3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54639652
3-chloro-N-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide
CID 54639653
N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide
CID 54640003

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide (CID 54640002) is N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide is NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide?
The InChIKey is KZMUEAIOUSMXHL-IACUBPJLSA-N. The full InChI is InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide?
N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 54640002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).