N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C39H39N3O5S — CID 70066516

About N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 70066516) has the molecular formula C39H39N3O5S and a molecular weight of 661.82 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 70066516
• Molecular Formula: C39H39N3O5S
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.26
• IUPAC Name: N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: CC(C(=O)NC(C=CS(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1)N(C(=O)N1CCOCC1)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H39N3O5S/c1-29(42(39(44)41-22-24-47-25-23-41)36-19-16-31-11-5-7-13-33(31)27-36)38(43)40-35(18-15-30-9-3-2-4-10-30)21-26-48(45,46)37-20-17-32-12-6-8-14-34(32)28-37/h2-14,16-17,19-21,26-29,35H,15,18,22-25H2,1H3,(H,40,43)
• InChIKey: PGDJBGMYJZMFHB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 70066516) is N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C(=O)NC(C=CS(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1)N(C(=O)N1CCOCC1)c1ccc2ccccc2c1.

What is the InChIKey of N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is PGDJBGMYJZMFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O5S/c1-29(42(39(44)41-22-24-47-25-23-41)36-19-16-31-11-5-7-13-33(31)27-36)38(43)40-35(18-15-30-9-3-2-4-10-30)21-26-48(45,46)37-20-17-32-12-6-8-14-34(32)28-37/h2-14,16-17,19-21,26-29,35H,15,18,22-25H2,1H3,(H,40,43).

What are the key properties of N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 661.82 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-N-[1-[(1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 70066516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).