2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid

C39H33N3O9S — CID 10233912

About 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid

2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid (PubChem CID 10233912) has the molecular formula C39H33N3O9S and a molecular weight of 719.77 g/mol. Its IUPAC name is 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid.

Molecular Properties

• Compound Name: 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
• PubChem CID: 10233912
• Molecular Formula: C39H33N3O9S
• Molecular Weight: 719.77 g/mol
• Exact Mass: 719.19
• IUPAC Name: 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)c(C(=O)N(Cc3cccc(Oc4ccccc4)c3)[C@H]3CCCc4ccccc43)cc2C(=O)O)nc1
• InChI: InChI=1S/C39H33N3O9S/c1-24-17-18-35(40-22-24)52(49,50)41-36(43)30-20-33(39(47)48)31(21-32(30)38(45)46)37(44)42(34-16-8-11-26-10-5-6-15-29(26)34)23-25-9-7-14-28(19-25)51-27-12-3-2-4-13-27/h2-7,9-10,12-15,17-22,34H,8,11,16,23H2,1H3,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1
• InChIKey: ZIPZAXJWXGORND-UMSFTDKQSA-N
• XLogP: 6.42
• TPSA: 180.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid (CID 10233912) is 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid.

What is the SMILES notation for 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The canonical SMILES for 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid is Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)c(C(=O)N(Cc3cccc(Oc4ccccc4)c3)[C@H]3CCCc4ccccc43)cc2C(=O)O)nc1.

What is the InChIKey of 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

The InChIKey is ZIPZAXJWXGORND-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H33N3O9S/c1-24-17-18-35(40-22-24)52(49,50)41-36(43)30-20-33(39(47)48)31(21-32(30)38(45)46)37(44)42(34-16-8-11-26-10-5-6-15-29(26)34)23-25-9-7-14-28(19-25)51-27-12-3-2-4-13-27/h2-7,9-10,12-15,17-22,34H,8,11,16,23H2,1H3,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1.

What are the key properties of 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid?

2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid has a molecular weight of 719.77 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid is sourced from PubChem (CID 10233912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).