butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide

C28H44N4O7S — CID 46905421

About butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide

butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide (PubChem CID 46905421) has the molecular formula C28H44N4O7S and a molecular weight of 580.75 g/mol. Its IUPAC name is butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide
• PubChem CID: 46905421
• Molecular Formula: C28H44N4O7S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.29
• IUPAC Name: butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide
• SMILES: CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H38N4O3S.C4H6O4/c1-19(2)31-24-10-8-7-9-23(24)28-15-13-27(14-16-28)18-22-12-11-21(26(22)6)17-25(5)32(29,30)20(3)4;5-3(6)1-2-4(7)8/h7-12,19-20H,13-18H2,1-6H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: HQKVKAXMWHPLPP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide?

The IUPAC name of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide (CID 46905421) is butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide.

What is the SMILES notation for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide?

The canonical SMILES for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide is CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide?

The InChIKey is HQKVKAXMWHPLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S.C4H6O4/c1-19(2)31-24-10-8-7-9-23(24)28-15-13-27(14-16-28)18-22-12-11-21(26(22)6)17-25(5)32(29,30)20(3)4;5-3(6)1-2-4(7)8/h7-12,19-20H,13-18H2,1-6H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide?

butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide has a molecular weight of 580.75 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 46905421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).