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

C24H31N5O4S — CID 92871177

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

1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide (PubChem CID 92871177) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 92871177
• Molecular Formula: C24H31N5O4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.21
• IUPAC Name: 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
• SMILES: CC[C@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)ccc21
• InChI: InChI=1S/C24H31N5O4S/c1-5-17(3)29-22-8-7-19(15-20(22)26-27-29)34(31,32)28-12-10-18(11-13-28)24(30)25-21-14-16(2)6-9-23(21)33-4/h6-9,14-15,17-18H,5,10-13H2,1-4H3,(H,25,30)/t17-/m0/s1
• InChIKey: PVSFZRRBRILWAH-KRWDZBQOSA-N
• XLogP: 3.76
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide (CID 92871177) is 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide is CC[C@H](C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)ccc21.

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

The InChIKey is PVSFZRRBRILWAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-5-17(3)29-22-8-7-19(15-20(22)26-27-29)34(31,32)28-12-10-18(11-13-28)24(30)25-21-14-16(2)6-9-23(21)33-4/h6-9,14-15,17-18H,5,10-13H2,1-4H3,(H,25,30)/t17-/m0/s1.

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

1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 92871177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).