2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide

C12H19ClN2O5S — CID 146112944

IUPAC2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide
SMILESC[C@@H]1COC[C@@](CO)(CNS(=O)(=O)c2ccoc2Cl)N1C
InChIInChI=1S/C12H19ClN2O5S/c1-9-5-19-8-12(7-16,15(9)2)6-14-21(17,18)10-3-4-20-11(10)13/h3-4,9,14,16H,5-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyHESHJLKZKROPRN-SKDRFNHKSA-N
MW338.81 g/mol
LogP0.29
Rot. Bonds5

About 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide

2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide (PubChem CID 146112944) has the molecular formula C12H19ClN2O5S and a molecular weight of 338.81 g/mol. Its IUPAC name is 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide
PubChem CID146112944
Molecular FormulaC12H19ClN2O5S
Molecular Weight338.81 g/mol
Exact Mass338.07
IUPAC Name2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide
SMILESC[C@@H]1COC[C@@](CO)(CNS(=O)(=O)c2ccoc2Cl)N1C
InChIInChI=1S/C12H19ClN2O5S/c1-9-5-19-8-12(7-16,15(9)2)6-14-21(17,18)10-3-4-20-11(10)13/h3-4,9,14,16H,5-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyHESHJLKZKROPRN-SKDRFNHKSA-N
XLogP0.29
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide?
The IUPAC name of 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide (CID 146112944) is 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide?
The canonical SMILES for 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide is C[C@@H]1COC[C@@](CO)(CNS(=O)(=O)c2ccoc2Cl)N1C.
What is the InChIKey of 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide?
The InChIKey is HESHJLKZKROPRN-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H19ClN2O5S/c1-9-5-19-8-12(7-16,15(9)2)6-14-21(17,18)10-3-4-20-11(10)13/h3-4,9,14,16H,5-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide?
2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide has a molecular weight of 338.81 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl]furan-3-sulfonamide is sourced from PubChem (CID 146112944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).