4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide

C17H16N2O3S — CID 2767718

IUPAC4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O3S/c1-3-10-18-17(20)13-6-9-16(15(11-13)19(21)22)23-14-7-4-12(2)5-8-14/h3-9,11H,1,10H2,2H3,(H,18,20)
InChIKeyAQCPBCOFNSIREQ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.97
Rot. Bonds6

About 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide

4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 2767718) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide
PubChem CID2767718
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O3S/c1-3-10-18-17(20)13-6-9-16(15(11-13)19(21)22)23-14-7-4-12(2)5-8-14/h3-9,11H,1,10H2,2H3,(H,18,20)
InChIKeyAQCPBCOFNSIREQ-UHFFFAOYSA-N
XLogP3.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide (CID 2767718) is 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is AQCPBCOFNSIREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-10-18-17(20)13-6-9-16(15(11-13)19(21)22)23-14-7-4-12(2)5-8-14/h3-9,11H,1,10H2,2H3,(H,18,20).
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide?
4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 328.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 2767718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).