ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one

C24H32N2O4S — CID 145009697

IUPACethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one
SMILESCC.CCC(CC)(C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S.C2H6/c1-3-22(4-2,23-13-15-28-16-14-23)21(25)17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)24(26)27;1-2/h5-12H,3-4,13-16H2,1-2H3;1-2H3
InChIKeyVYNUNFKKANIVSF-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.85
Rot. Bonds8

About ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one

ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one (PubChem CID 145009697) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one.

Molecular Properties

Compound Nameethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one
PubChem CID145009697
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Nameethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one
SMILESCC.CCC(CC)(C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S.C2H6/c1-3-22(4-2,23-13-15-28-16-14-23)21(25)17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)24(26)27;1-2/h5-12H,3-4,13-16H2,1-2H3;1-2H3
InChIKeyVYNUNFKKANIVSF-UHFFFAOYSA-N
XLogP5.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one?
The IUPAC name of ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one (CID 145009697) is ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one.
What is the SMILES notation for ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one?
The canonical SMILES for ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one is CC.CCC(CC)(C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)N1CCOCC1.
What is the InChIKey of ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one?
The InChIKey is VYNUNFKKANIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S.C2H6/c1-3-22(4-2,23-13-15-28-16-14-23)21(25)17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)24(26)27;1-2/h5-12H,3-4,13-16H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one?
ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one has a molecular weight of 444.60 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-2-morpholin-4-yl-1-[4-(4-nitrophenyl)sulfanylphenyl]butan-1-one is sourced from PubChem (CID 145009697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).