tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate

C28H32N4O5S — CID 143426590

About tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 143426590) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate
• PubChem CID: 143426590
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(S(=O)(=O)c2cccc4ccccc24)NN3)CC1
• InChI: InChI=1S/C28H32N4O5S/c1-28(2,3)37-27(34)32-15-13-19(14-16-32)25(33)29-20-11-12-23-22(17-20)26(31-30-23)38(35,36)24-10-6-8-18-7-4-5-9-21(18)24/h4-12,17,19,26,30-31H,13-16H2,1-3H3,(H,29,33)
• InChIKey: DOEZANKTTFBYKG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate (CID 143426590) is tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(S(=O)(=O)c2cccc4ccccc24)NN3)CC1.

What is the InChIKey of tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate?

The InChIKey is DOEZANKTTFBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-28(2,3)37-27(34)32-15-13-19(14-16-32)25(33)29-20-11-12-23-22(17-20)26(31-30-23)38(35,36)24-10-6-8-18-7-4-5-9-21(18)24/h4-12,17,19,26,30-31H,13-16H2,1-3H3,(H,29,33).

What are the key properties of tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate?

tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indazol-5-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 143426590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).