tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C21H27N3O5S — CID 118187218

About tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187218) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 118187218
• Molecular Formula: C21H27N3O5S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.17
• IUPAC Name: tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• SMILES: Cc1cccc(S(=O)(=O)N2CC(CO)Cc3ncc(NC(=O)OC(C)(C)C)cc32)c1
• InChI: InChI=1S/C21H27N3O5S/c1-14-6-5-7-17(8-14)30(27,28)24-12-15(13-25)9-18-19(24)10-16(11-22-18)23-20(26)29-21(2,3)4/h5-8,10-11,15,25H,9,12-13H2,1-4H3,(H,23,26)
• InChIKey: ZAPUMBTZGCGDMX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187218) is tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is Cc1cccc(S(=O)(=O)N2CC(CO)Cc3ncc(NC(=O)OC(C)(C)C)cc32)c1.

What is the InChIKey of tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is ZAPUMBTZGCGDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14-6-5-7-17(8-14)30(27,28)24-12-15(13-25)9-18-19(24)10-16(11-22-18)23-20(26)29-21(2,3)4/h5-8,10-11,15,25H,9,12-13H2,1-4H3,(H,23,26).

What are the key properties of tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 433.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-(hydroxymethyl)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).