6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

C30H40BrN5O6S — CID 20581298

About 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 20581298) has the molecular formula C30H40BrN5O6S and a molecular weight of 678.65 g/mol. Its IUPAC name is 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 20581298
• Molecular Formula: C30H40BrN5O6S
• Molecular Weight: 678.65 g/mol
• Exact Mass: 677.19
• IUPAC Name: 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
• SMILES: COCCC(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3ccc4cc(Br)ccc4c3)C2=O)CC1
• InChI: InChI=1S/C30H40BrN5O6S/c1-42-17-10-28(37)34-15-13-33(14-16-34)20-25-4-2-12-36(25)29(38)21-35-11-3-5-27(30(35)39)32-43(40,41)26-9-7-22-18-24(31)8-6-23(22)19-26/h6-9,18-19,25,27,32H,2-5,10-17,20-21H2,1H3
• InChIKey: MYPVPBGFFAISBJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (CID 20581298) is 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is COCCC(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3ccc4cc(Br)ccc4c3)C2=O)CC1.

What is the InChIKey of 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is MYPVPBGFFAISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN5O6S/c1-42-17-10-28(37)34-15-13-33(14-16-34)20-25-4-2-12-36(25)29(38)21-35-11-3-5-27(30(35)39)32-43(40,41)26-9-7-22-18-24(31)8-6-23(22)19-26/h6-9,18-19,25,27,32H,2-5,10-17,20-21H2,1H3.

What are the key properties of 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 678.65 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[2-[2-[[4-(3-methoxypropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 20581298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).