[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate

C33H36Cl2F2N4O7S — CID 122444531

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate (PubChem CID 122444531) has the molecular formula C33H36Cl2F2N4O7S and a molecular weight of 741.64 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate
• PubChem CID: 122444531
• Molecular Formula: C33H36Cl2F2N4O7S
• Molecular Weight: 741.64 g/mol
• Exact Mass: 740.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate
• SMILES: CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)CC2)c1
• InChI: InChI=1S/C33H36Cl2F2N4O7S/c1-39(2)32(43)23-4-3-5-24(14-23)49(44,45)41-12-10-40(11-13-41)19-31(42)47-29(16-25-26(34)17-38-18-27(25)35)22-8-9-28(48-33(36)37)30(15-22)46-20-21-6-7-21/h3-5,8-9,14-15,17-18,21,29,33H,6-7,10-13,16,19-20H2,1-2H3/t29-/m0/s1
• InChIKey: JLYNLVBVPYQWKK-LJAQVGFWSA-N
• XLogP: 5.31
• TPSA: 118.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate (CID 122444531) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate?

The InChIKey is JLYNLVBVPYQWKK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H36Cl2F2N4O7S/c1-39(2)32(43)23-4-3-5-24(14-23)49(44,45)41-12-10-40(11-13-41)19-31(42)47-29(16-25-26(34)17-38-18-27(25)35)22-8-9-28(48-33(36)37)30(15-22)46-20-21-6-7-21/h3-5,8-9,14-15,17-18,21,29,33H,6-7,10-13,16,19-20H2,1-2H3/t29-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate has a molecular weight of 741.64 g/mol, XLogP of 5.31, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[4-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 122444531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).