5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide

C30H37N5O4S — CID 164615907

About 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide

5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide (PubChem CID 164615907) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide
• PubChem CID: 164615907
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide
• SMILES: COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2)c1
• InChI: InChI=1S/C30H37N5O4S/c1-21-18-35(19-22(2)34(21)3)20-23-5-7-24(8-6-23)26-13-28(17-31-15-26)33-40(36,37)29-14-27(16-32-30(29)38-4)25-9-11-39-12-10-25/h5-9,13-17,21-22,33H,10-12,18-20H2,1-4H3/t21-,22+
• InChIKey: QBEOOGVPVVLLQL-SZPZYZBQSA-N
• XLogP: 4.28
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

The IUPAC name of 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide (CID 164615907) is 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide.

What is the SMILES notation for 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

The canonical SMILES for 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide is COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2)c1.

What is the InChIKey of 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

The InChIKey is QBEOOGVPVVLLQL-SZPZYZBQSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-21-18-35(19-22(2)34(21)3)20-23-5-7-24(8-6-23)26-13-28(17-31-15-26)33-40(36,37)29-14-27(16-32-30(29)38-4)25-9-11-39-12-10-25/h5-9,13-17,21-22,33H,10-12,18-20H2,1-4H3/t21-,22+.

What are the key properties of 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide has a molecular weight of 563.72 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 164615907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).