(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide

C19H20N2O4S — CID 89253733

IUPAC(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C1\CC(c2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)26(24)20-16-12-18(13-7-5-4-6-8-13)25-17-10-9-14(21(22)23)11-15(16)17/h4-11,18H,12H2,1-3H3/b20-16+/t18?,26-/m1/s1
InChIKeyNMAYBXVCSPYQJU-JJPCXOLLSA-N
MW372.45 g/mol
LogP4.37
Rot. Bonds3

About (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide

(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide (PubChem CID 89253733) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide
PubChem CID89253733
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C1\CC(c2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)26(24)20-16-12-18(13-7-5-4-6-8-13)25-17-10-9-14(21(22)23)11-15(16)17/h4-11,18H,12H2,1-3H3/b20-16+/t18?,26-/m1/s1
InChIKeyNMAYBXVCSPYQJU-JJPCXOLLSA-N
XLogP4.37
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide (CID 89253733) is (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C1\CC(c2ccccc2)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide?
The InChIKey is NMAYBXVCSPYQJU-JJPCXOLLSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,3)26(24)20-16-12-18(13-7-5-4-6-8-13)25-17-10-9-14(21(22)23)11-15(16)17/h4-11,18H,12H2,1-3H3/b20-16+/t18?,26-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide?
(NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide has a molecular weight of 372.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-(6-nitro-2-phenyl-2,3-dihydrochromen-4-ylidene)propane-2-sulfinamide is sourced from PubChem (CID 89253733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).