[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate

C18H27ClN2O5S — CID 67576063

IUPAC[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O5S/c1-12(2)10-15(11-20-17-8-9-25-18(17)26-13(3)22)21-27(23,24)16-6-4-14(19)5-7-16/h4-7,12,15,17-18,20-21H,8-11H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyXMUAVOBGHIAXBG-NJAFHUGGSA-N
MW418.94 g/mol
LogP2.30
Rot. Bonds9

About [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate

[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate (PubChem CID 67576063) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate
PubChem CID67576063
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Name[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O5S/c1-12(2)10-15(11-20-17-8-9-25-18(17)26-13(3)22)21-27(23,24)16-6-4-14(19)5-7-16/h4-7,12,15,17-18,20-21H,8-11H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyXMUAVOBGHIAXBG-NJAFHUGGSA-N
XLogP2.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate (CID 67576063) is [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate is CC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate?
The InChIKey is XMUAVOBGHIAXBG-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H27ClN2O5S/c1-12(2)10-15(11-20-17-8-9-25-18(17)26-13(3)22)21-27(23,24)16-6-4-14(19)5-7-16/h4-7,12,15,17-18,20-21H,8-11H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate?
[(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate has a molecular weight of 418.94 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentyl]amino]oxolan-2-yl] acetate is sourced from PubChem (CID 67576063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).