(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

C19H20N2O6S2 — CID 69417379

IUPAC(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6S2/c1-14-2-8-17(9-3-14)29(25,26)20-10-11-28-13-18(20)19(22)27-12-15-4-6-16(7-5-15)21(23)24/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyHNRCOXGMAOTTTI-SFHVURJKSA-N
MW436.51 g/mol
LogP2.75
Rot. Bonds6

About (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 69417379) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID69417379
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC Name(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6S2/c1-14-2-8-17(9-3-14)29(25,26)20-10-11-28-13-18(20)19(22)27-12-15-4-6-16(7-5-15)21(23)24/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyHNRCOXGMAOTTTI-SFHVURJKSA-N
XLogP2.75
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (CID 69417379) is (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is HNRCOXGMAOTTTI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-14-2-8-17(9-3-14)29(25,26)20-10-11-28-13-18(20)19(22)27-12-15-4-6-16(7-5-15)21(23)24/h2-9,18H,10-13H2,1H3/t18-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
(4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 69417379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).