5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide

C27H31N5O4S — CID 164625094

About 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide

5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide (PubChem CID 164625094) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide
• PubChem CID: 164625094
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide
• SMILES: COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCNCC3)cc2)c1
• InChI: InChI=1S/C27H31N5O4S/c1-35-27-26(15-24(17-30-27)22-6-12-36-13-7-22)37(33,34)31-25-14-23(16-29-18-25)21-4-2-20(3-5-21)19-32-10-8-28-9-11-32/h2-6,14-18,28,31H,7-13,19H2,1H3
• InChIKey: NGBQRIOODLGVTA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

The IUPAC name of 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide (CID 164625094) is 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide?

The canonical SMILES for 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide is COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCNCC3)cc2)c1.

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

The InChIKey is NGBQRIOODLGVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-35-27-26(15-24(17-30-27)22-6-12-36-13-7-22)37(33,34)31-25-14-23(16-29-18-25)21-4-2-20(3-5-21)19-32-10-8-28-9-11-32/h2-6,14-18,28,31H,7-13,19H2,1H3.

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

5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide has a molecular weight of 521.64 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 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-(piperazin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 164625094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).