N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C24H31N3O6S — CID 40778175

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H31N3O6S/c1-17-7-9-19(10-8-17)34(31,32)25-16-21-24(30)23(29)20(33-21)15-22(28)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-21,23-25,29-30H,11-16H2,1H3/t20-,21+,23-,24+/m0/s1
InChIKeyVBKULHAEIASEIH-SGKWCMOWSA-N
MW489.59 g/mol
LogP0.50
Rot. Bonds7

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 40778175) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID40778175
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H31N3O6S/c1-17-7-9-19(10-8-17)34(31,32)25-16-21-24(30)23(29)20(33-21)15-22(28)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-21,23-25,29-30H,11-16H2,1H3/t20-,21+,23-,24+/m0/s1
InChIKeyVBKULHAEIASEIH-SGKWCMOWSA-N
XLogP0.50
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 40778175) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is VBKULHAEIASEIH-SGKWCMOWSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-17-7-9-19(10-8-17)34(31,32)25-16-21-24(30)23(29)20(33-21)15-22(28)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-21,23-25,29-30H,11-16H2,1H3/t20-,21+,23-,24+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 489.59 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 40778175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).