3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C25H25NO4S — CID 147537608

About 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147537608) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147537608
• Molecular Formula: C25H25NO4S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.15
• IUPAC Name: 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)c2ccc3c(c2)CCC[C@H]3CCc2cnccc2C(=O)O)c1
• InChI: InChI=1S/C25H25NO4S/c1-17-4-2-7-21(14-17)31(29,30)22-10-11-23-18(5-3-6-19(23)15-22)8-9-20-16-26-13-12-24(20)25(27)28/h2,4,7,10-16,18H,3,5-6,8-9H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: FOGUJRPOQBACHN-SFHVURJKSA-N
• XLogP: 4.97
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147537608) is 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1cccc(S(=O)(=O)c2ccc3c(c2)CCC[C@H]3CCc2cnccc2C(=O)O)c1.

What is the InChIKey of 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is FOGUJRPOQBACHN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-17-4-2-7-21(14-17)31(29,30)22-10-11-23-18(5-3-6-19(23)15-22)8-9-20-16-26-13-12-24(20)25(27)28/h2,4,7,10-16,18H,3,5-6,8-9H2,1H3,(H,27,28)/t18-/m0/s1.

What are the key properties of 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 435.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147537608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).