3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide

C16H14N2O3S — CID 2767724

IUPAC3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-2-10-17-16(19)12-8-9-15(14(11-12)18(20)21)22-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H,17,19)
InChIKeyYMHZSNFUTMPVJO-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.66
Rot. Bonds6

About 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide

3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide (PubChem CID 2767724) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide
PubChem CID2767724
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-2-10-17-16(19)12-8-9-15(14(11-12)18(20)21)22-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H,17,19)
InChIKeyYMHZSNFUTMPVJO-UHFFFAOYSA-N
XLogP3.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide (CID 2767724) is 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide?
The InChIKey is YMHZSNFUTMPVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-10-17-16(19)12-8-9-15(14(11-12)18(20)21)22-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H,17,19).
What are the key properties of 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide?
3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide has a molecular weight of 314.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylsulfanyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 2767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).