3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

C35H40ClN3O4S2 — CID 90917984

About 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (PubChem CID 90917984) has the molecular formula C35H40ClN3O4S2 and a molecular weight of 666.31 g/mol. Its IUPAC name is 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• PubChem CID: 90917984
• Molecular Formula: C35H40ClN3O4S2
• Molecular Weight: 666.31 g/mol
• Exact Mass: 665.21
• IUPAC Name: 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• SMILES: Cc1cc(Cl)cc(N(C(CC(=O)NC2CCOc3cc(CN(C)CC(C)C)ccc32)c2ccccc2)S(=O)(=O)c2cccs2)c1
• InChI: InChI=1S/C35H40ClN3O4S2/c1-24(2)22-38(4)23-26-12-13-30-31(14-15-43-33(30)19-26)37-34(40)21-32(27-9-6-5-7-10-27)39(29-18-25(3)17-28(36)20-29)45(41,42)35-11-8-16-44-35/h5-13,16-20,24,31-32H,14-15,21-23H2,1-4H3,(H,37,40)
• InChIKey: MYGDGYKBGIBFQO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.31
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The IUPAC name of 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (CID 90917984) is 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

What is the SMILES notation for 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The canonical SMILES for 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is Cc1cc(Cl)cc(N(C(CC(=O)NC2CCOc3cc(CN(C)CC(C)C)ccc32)c2ccccc2)S(=O)(=O)c2cccs2)c1.

What is the InChIKey of 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The InChIKey is MYGDGYKBGIBFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN3O4S2/c1-24(2)22-38(4)23-26-12-13-30-31(14-15-43-33(30)19-26)37-34(40)21-32(27-9-6-5-7-10-27)39(29-18-25(3)17-28(36)20-29)45(41,42)35-11-8-16-44-35/h5-13,16-20,24,31-32H,14-15,21-23H2,1-4H3,(H,37,40).

What are the key properties of 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide has a molecular weight of 666.31 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 90917984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).