morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone

C17H16N2O4S — CID 1475013

IUPACmorpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H16N2O4S/c20-17(18-8-10-23-11-9-18)13-6-7-16(15(12-13)19(21)22)24-14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeySQYAMQUPWNNDQC-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.22
Rot. Bonds4

About morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone

morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone (PubChem CID 1475013) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone.

Molecular Properties

Compound Namemorpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone
PubChem CID1475013
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemorpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H16N2O4S/c20-17(18-8-10-23-11-9-18)13-6-7-16(15(12-13)19(21)22)24-14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeySQYAMQUPWNNDQC-UHFFFAOYSA-N
XLogP3.22
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone?
The IUPAC name of morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone (CID 1475013) is morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone.
What is the SMILES notation for morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone?
The canonical SMILES for morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone is O=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone?
The InChIKey is SQYAMQUPWNNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17(18-8-10-23-11-9-18)13-6-7-16(15(12-13)19(21)22)24-14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone?
morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(3-nitro-4-phenylsulfanylphenyl)methanone is sourced from PubChem (CID 1475013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).