4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C30H37N7O3S — CID 19420655

About 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19420655) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19420655
• Molecular Formula: C30H37N7O3S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.27
• IUPAC Name: 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2nnn(CCCC3CCCC3)n2)cc1
• InChI: InChI=1S/C30H37N7O3S/c38-29(26-8-3-18-31-21-26)22-32-19-17-24-9-13-27(14-10-24)35-41(39,40)28-15-11-25(12-16-28)30-33-36-37(34-30)20-4-7-23-5-1-2-6-23/h3,8-16,18,21,23,29,32,35,38H,1-2,4-7,17,19-20,22H2
• InChIKey: YDGRTHYUKIEKTQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19420655) is 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2nnn(CCCC3CCCC3)n2)cc1.

What is the InChIKey of 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is YDGRTHYUKIEKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c38-29(26-8-3-18-31-21-26)22-32-19-17-24-9-13-27(14-10-24)35-41(39,40)28-15-11-25(12-16-28)30-33-36-37(34-30)20-4-7-23-5-1-2-6-23/h3,8-16,18,21,23,29,32,35,38H,1-2,4-7,17,19-20,22H2.

What are the key properties of 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 575.74 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19420655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).