1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide

C23H28FN5O3S — CID 92871167

About 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide

1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 92871167) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 92871167
• Molecular Formula: C23H28FN5O3S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
• SMILES: CC[C@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)ccc21
• InChI: InChI=1S/C23H28FN5O3S/c1-4-16(3)29-22-8-7-19(14-21(22)26-27-29)33(31,32)28-11-9-17(10-12-28)23(30)25-18-6-5-15(2)20(24)13-18/h5-8,13-14,16-17H,4,9-12H2,1-3H3,(H,25,30)/t16-/m0/s1
• InChIKey: HQIVAEQDNHVANL-INIZCTEOSA-N
• XLogP: 3.89
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide (CID 92871167) is 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide is CC[C@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)ccc21.

What is the InChIKey of 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?

The InChIKey is HQIVAEQDNHVANL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-4-16(3)29-22-8-7-19(14-21(22)26-27-29)33(31,32)28-11-9-17(10-12-28)23(30)25-18-6-5-15(2)20(24)13-18/h5-8,13-14,16-17H,4,9-12H2,1-3H3,(H,25,30)/t16-/m0/s1.

What are the key properties of 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide?

1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 92871167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).