propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate

C27H27Cl2N3O5S — CID 157114008

About propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate

propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 157114008) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 157114008
• Molecular Formula: C27H27Cl2N3O5S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 575.10
• IUPAC Name: propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)C)Cc3ncc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1
• InChI: InChI=1S/C27H27Cl2N3O5S/c1-16(2)37-27(34)31-19-13-23-24(32(15-19)38(35,36)20-7-4-6-17(3)10-20)11-18(14-30-23)12-25(33)26-21(28)8-5-9-22(26)29/h4-11,14,16,19H,12-13,15H2,1-3H3,(H,31,34)/t19-/m1/s1
• InChIKey: AHEGPDMOGLKRNQ-LJQANCHMSA-N
• XLogP: 5.38
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (CID 157114008) is propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is Cc1cccc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)C)Cc3ncc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1.

What is the InChIKey of propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is AHEGPDMOGLKRNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-16(2)37-27(34)31-19-13-23-24(32(15-19)38(35,36)20-7-4-6-17(3)10-20)11-18(14-30-23)12-25(33)26-21(28)8-5-9-22(26)29/h4-11,14,16,19H,12-13,15H2,1-3H3,(H,31,34)/t19-/m1/s1.

What are the key properties of propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?

propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 576.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 157114008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).