N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C36H31N3O2S — CID 19298949

About N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 19298949) has the molecular formula C36H31N3O2S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
• PubChem CID: 19298949
• Molecular Formula: C36H31N3O2S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)c4cccc(C)c4)c3)c3ccccc3)ccc21
• InChI: InChI=1S/C36H31N3O2S/c1-3-39-32-18-8-7-17-30(32)31-23-28(19-20-33(31)39)38-36(41)34(25-12-5-4-6-13-25)42-29-16-10-15-27(22-29)37-35(40)26-14-9-11-24(2)21-26/h4-23,34H,3H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: WNNULBZNWGEICE-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?

The IUPAC name of N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 19298949) is N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

What is the SMILES notation for N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?

The canonical SMILES for N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)c4cccc(C)c4)c3)c3ccccc3)ccc21.

What is the InChIKey of N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?

The InChIKey is WNNULBZNWGEICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2S/c1-3-39-32-18-8-7-17-30(32)31-23-28(19-20-33(31)39)38-36(41)34(25-12-5-4-6-13-25)42-29-16-10-15-27(22-29)37-35(40)26-14-9-11-24(2)21-26/h4-23,34H,3H2,1-2H3,(H,37,40)(H,38,41).

What are the key properties of N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?

N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 569.73 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 19298949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).