2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide

C17H22N2O6S — CID 25390274

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H22N2O6S/c1-3-8-18-15(20)9-13-16(21)17(22)14(25-13)10-19-26(23,24)12-6-4-11(2)5-7-12/h1,4-7,13-14,16-17,19,21-22H,8-10H2,2H3,(H,18,20)/t13-,14+,16-,17+/m0/s1
InChIKeyXFKQMJPVMOXFAE-HDEZJCGLSA-N
MW382.44 g/mol
LogP-1.10
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide (PubChem CID 25390274) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
PubChem CID25390274
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H22N2O6S/c1-3-8-18-15(20)9-13-16(21)17(22)14(25-13)10-19-26(23,24)12-6-4-11(2)5-7-12/h1,4-7,13-14,16-17,19,21-22H,8-10H2,2H3,(H,18,20)/t13-,14+,16-,17+/m0/s1
InChIKeyXFKQMJPVMOXFAE-HDEZJCGLSA-N
XLogP-1.10
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide (CID 25390274) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The InChIKey is XFKQMJPVMOXFAE-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-8-18-15(20)9-13-16(21)17(22)14(25-13)10-19-26(23,24)12-6-4-11(2)5-7-12/h1,4-7,13-14,16-17,19,21-22H,8-10H2,2H3,(H,18,20)/t13-,14+,16-,17+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide has a molecular weight of 382.44 g/mol, XLogP of -1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 25390274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).