2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide

C24H20ClN3O3S — CID 44569160

IUPAC2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide
SMILESC=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O3S/c1-2-14-26-22(29)16-6-5-7-19(15-16)32-18-12-10-17(11-13-18)27-24(31)28-23(30)20-8-3-4-9-21(20)25/h2-13,15H,1,14H2,(H,26,29)(H2,27,28,30,31)
InChIKeyQAQPLBGIPPKHDM-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.37
Rot. Bonds7

About 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide

2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide (PubChem CID 44569160) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide
PubChem CID44569160
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide
SMILESC=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O3S/c1-2-14-26-22(29)16-6-5-7-19(15-16)32-18-12-10-17(11-13-18)27-24(31)28-23(30)20-8-3-4-9-21(20)25/h2-13,15H,1,14H2,(H,26,29)(H2,27,28,30,31)
InChIKeyQAQPLBGIPPKHDM-UHFFFAOYSA-N
XLogP5.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide (CID 44569160) is 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide is C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1.
What is the InChIKey of 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide?
The InChIKey is QAQPLBGIPPKHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-2-14-26-22(29)16-6-5-7-19(15-16)32-18-12-10-17(11-13-18)27-24(31)28-23(30)20-8-3-4-9-21(20)25/h2-13,15H,1,14H2,(H,26,29)(H2,27,28,30,31).
What are the key properties of 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide?
2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide has a molecular weight of 465.96 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[3-(prop-2-enylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]benzamide is sourced from PubChem (CID 44569160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).