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

C20H24N2O6S — CID 118652054

IUPACN-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@](O)(CNC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-7-9-16(10-8-14)29(26,27)22-11-17-18(23)20(25,13-28-17)12-21-19(24)15-5-3-2-4-6-15/h2-10,17-18,22-23,25H,11-13H2,1H3,(H,21,24)/t17-,18-,20+/m1/s1
InChIKeyKBPBGQPRPGMWNQ-GGPKGHCWSA-N
MW420.49 g/mol
LogP0.19
Rot. Bonds7

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

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide (PubChem CID 118652054) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide
PubChem CID118652054
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@](O)(CNC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-7-9-16(10-8-14)29(26,27)22-11-17-18(23)20(25,13-28-17)12-21-19(24)15-5-3-2-4-6-15/h2-10,17-18,22-23,25H,11-13H2,1H3,(H,21,24)/t17-,18-,20+/m1/s1
InChIKeyKBPBGQPRPGMWNQ-GGPKGHCWSA-N
XLogP0.19
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide (CID 118652054) is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@](O)(CNC(=O)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide?
The InChIKey is KBPBGQPRPGMWNQ-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14-7-9-16(10-8-14)29(26,27)22-11-17-18(23)20(25,13-28-17)12-21-19(24)15-5-3-2-4-6-15/h2-10,17-18,22-23,25H,11-13H2,1H3,(H,21,24)/t17-,18-,20+/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide?
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide has a molecular weight of 420.49 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 118652054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).