N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride

C23H29ClFN5O3S — CID 146063082

About N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride

N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride (PubChem CID 146063082) has the molecular formula C23H29ClFN5O3S and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
• PubChem CID: 146063082
• Molecular Formula: C23H29ClFN5O3S
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(F)cc2)cc1.Cl
• InChI: InChI=1S/C23H28FN5O3S.ClH/c1-17(30)28-20-6-8-21(9-7-20)33(31,32)29-14-10-23(11-15-29)22(25-12-13-27-23)26-16-18-2-4-19(24)5-3-18;/h2-9,27H,10-16H2,1H3,(H,25,26)(H,28,30);1H
• InChIKey: NTDNMBNUIHWGLX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride?

The IUPAC name of N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride (CID 146063082) is N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride.

What is the SMILES notation for N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride?

The canonical SMILES for N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(F)cc2)cc1.Cl.

What is the InChIKey of N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride?

The InChIKey is NTDNMBNUIHWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S.ClH/c1-17(30)28-20-6-8-21(9-7-20)33(31,32)29-14-10-23(11-15-29)22(25-12-13-27-23)26-16-18-2-4-19(24)5-3-18;/h2-9,27H,10-16H2,1H3,(H,25,26)(H,28,30);1H.

What are the key properties of N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride?

N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 146063082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).