N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide

C31H35N3O4S — CID 89237915

About N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide

N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide (PubChem CID 89237915) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide
• PubChem CID: 89237915
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C31H35N3O4S/c1-5-29(35)33-27-19-21-34(28-9-7-6-8-26(27)28)39(37,38)25-16-12-23(13-17-25)30(36)32-20-18-22-10-14-24(15-11-22)31(2,3)4/h5-17,27H,1,18-21H2,2-4H3,(H,32,36)(H,33,35)
• InChIKey: LAYXODDBEMGSJX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide?

The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide (CID 89237915) is N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide.

What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide?

The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)c2ccccc21.

What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide?

The InChIKey is LAYXODDBEMGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-5-29(35)33-27-19-21-34(28-9-7-6-8-26(27)28)39(37,38)25-16-12-23(13-17-25)30(36)32-20-18-22-10-14-24(15-11-22)31(2,3)4/h5-17,27H,1,18-21H2,2-4H3,(H,32,36)(H,33,35).

What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide?

N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide has a molecular weight of 545.71 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide is sourced from PubChem (CID 89237915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).