4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

C17H20N4O8S — CID 10094770

IUPAC4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(/N=C/[C@H](O)[C@@H](CO)O[C@H](O)C=O)cc2)nc1
InChIInChI=1S/C17H20N4O8S/c1-28-12-6-19-17(20-7-12)21-30(26,27)13-4-2-11(3-5-13)18-8-14(24)15(9-22)29-16(25)10-23/h2-8,10,14-16,22,24-25H,9H2,1H3,(H,19,20,21)/b18-8+/t14-,15+,16-/m0/s1
InChIKeyFXJXHMLIDSEQFZ-YNILMFFMSA-N
MW440.43 g/mol
LogP-0.76
Rot. Bonds11

About 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (PubChem CID 10094770) has the molecular formula C17H20N4O8S and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
PubChem CID10094770
Molecular FormulaC17H20N4O8S
Molecular Weight440.43 g/mol
Exact Mass440.10
IUPAC Name4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(/N=C/[C@H](O)[C@@H](CO)O[C@H](O)C=O)cc2)nc1
InChIInChI=1S/C17H20N4O8S/c1-28-12-6-19-17(20-7-12)21-30(26,27)13-4-2-11(3-5-13)18-8-14(24)15(9-22)29-16(25)10-23/h2-8,10,14-16,22,24-25H,9H2,1H3,(H,19,20,21)/b18-8+/t14-,15+,16-/m0/s1
InChIKeyFXJXHMLIDSEQFZ-YNILMFFMSA-N
XLogP-0.76
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (CID 10094770) is 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is COc1cnc(NS(=O)(=O)c2ccc(/N=C/[C@H](O)[C@@H](CO)O[C@H](O)C=O)cc2)nc1.
What is the InChIKey of 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The InChIKey is FXJXHMLIDSEQFZ-YNILMFFMSA-N. The full InChI is InChI=1S/C17H20N4O8S/c1-28-12-6-19-17(20-7-12)21-30(26,27)13-4-2-11(3-5-13)18-8-14(24)15(9-22)29-16(25)10-23/h2-8,10,14-16,22,24-25H,9H2,1H3,(H,19,20,21)/b18-8+/t14-,15+,16-/m0/s1.
What are the key properties of 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide has a molecular weight of 440.43 g/mol, XLogP of -0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 10094770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).