6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid

C24H22Cl2N4O7S — CID 69417118

About 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid

6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid (PubChem CID 69417118) has the molecular formula C24H22Cl2N4O7S and a molecular weight of 581.43 g/mol. Its IUPAC name is 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
• PubChem CID: 69417118
• Molecular Formula: C24H22Cl2N4O7S
• Molecular Weight: 581.43 g/mol
• Exact Mass: 580.06
• IUPAC Name: 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
• SMILES: CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)ncc1C(=O)O
• InChI: InChI=1S/C24H22Cl2N4O7S/c1-2-7-38(36,37)19-9-20(28-10-15(19)23(32)33)30-18(24(34)35)8-13-3-5-14(6-4-13)29-22(31)21-16(25)11-27-12-17(21)26/h3-6,9-12,18H,2,7-8H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t18-/m0/s1
• InChIKey: XCLDXSMMDXCIPV-SFHVURJKSA-N
• XLogP: 4.03
• TPSA: 175.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid?

The IUPAC name of 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid (CID 69417118) is 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid is CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)ncc1C(=O)O.

What is the InChIKey of 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid?

The InChIKey is XCLDXSMMDXCIPV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22Cl2N4O7S/c1-2-7-38(36,37)19-9-20(28-10-15(19)23(32)33)30-18(24(34)35)8-13-3-5-14(6-4-13)29-22(31)21-16(25)11-27-12-17(21)26/h3-6,9-12,18H,2,7-8H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t18-/m0/s1.

What are the key properties of 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid?

6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid has a molecular weight of 581.43 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid is sourced from PubChem (CID 69417118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).