4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide

C18H24N4O6S — CID 46903736

IUPAC4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C18H24N4O6S/c1-11-10-22(18(25)21-17(11)24)16-7-14(23)15(28-16)9-20-8-12-3-5-13(6-4-12)29(26,27)19-2/h3-6,10,14-16,19-20,23H,7-9H2,1-2H3,(H,21,24,25)/t14-,15+,16+/m0/s1
InChIKeyQDXZCPPHHMJZKA-ARFHVFGLSA-N
MW424.48 g/mol
LogP-0.81
Rot. Bonds7

About 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide

4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide (PubChem CID 46903736) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide
PubChem CID46903736
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C18H24N4O6S/c1-11-10-22(18(25)21-17(11)24)16-7-14(23)15(28-16)9-20-8-12-3-5-13(6-4-12)29(26,27)19-2/h3-6,10,14-16,19-20,23H,7-9H2,1-2H3,(H,21,24,25)/t14-,15+,16+/m0/s1
InChIKeyQDXZCPPHHMJZKA-ARFHVFGLSA-N
XLogP-0.81
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide (CID 46903736) is 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is QDXZCPPHHMJZKA-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-11-10-22(18(25)21-17(11)24)16-7-14(23)15(28-16)9-20-8-12-3-5-13(6-4-12)29(26,27)19-2/h3-6,10,14-16,19-20,23H,7-9H2,1-2H3,(H,21,24,25)/t14-,15+,16+/m0/s1.
What are the key properties of 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).