(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide

C18H18N2O7S2 — CID 110166834

IUPAC(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H18N2O7S2/c1-28(23,24)13-7-9-14(10-8-13)29(25,26)20-18(22)17-16(19-15(21)11-27-17)12-5-3-2-4-6-12/h2-10,16-17H,11H2,1H3,(H,19,21)(H,20,22)/t16-,17-/m1/s1
InChIKeySBRWYDXARYKSMG-IAGOWNOFSA-N
MW438.48 g/mol
LogP0.15
Rot. Bonds5

About (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide

(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide (PubChem CID 110166834) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide
PubChem CID110166834
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Name(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H18N2O7S2/c1-28(23,24)13-7-9-14(10-8-13)29(25,26)20-18(22)17-16(19-15(21)11-27-17)12-5-3-2-4-6-12/h2-10,16-17H,11H2,1H3,(H,19,21)(H,20,22)/t16-,17-/m1/s1
InChIKeySBRWYDXARYKSMG-IAGOWNOFSA-N
XLogP0.15
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The IUPAC name of (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide (CID 110166834) is (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The canonical SMILES for (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The InChIKey is SBRWYDXARYKSMG-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18N2O7S2/c1-28(23,24)13-7-9-14(10-8-13)29(25,26)20-18(22)17-16(19-15(21)11-27-17)12-5-3-2-4-6-12/h2-10,16-17H,11H2,1H3,(H,19,21)(H,20,22)/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide?
(2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(4-methylsulfonylphenyl)sulfonyl-5-oxo-3-phenylmorpholine-2-carboxamide is sourced from PubChem (CID 110166834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).