3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide

C24H24F5N7O4S — CID 135331020

About 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide

3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 135331020) has the molecular formula C24H24F5N7O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
• PubChem CID: 135331020
• Molecular Formula: C24H24F5N7O4S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.15
• IUPAC Name: 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3c(F)cc(S(N)(=O)=O)cc3F)CC2)n1
• InChI: InChI=1S/C24H24F5N7O4S/c1-14-31-33-36(32-14)13-16-10-17(24(27,28)29)4-2-15(16)3-5-21(37)34-6-8-35(9-7-34)23(38)22-19(25)11-18(12-20(22)26)41(30,39)40/h2,4,10-12H,3,5-9,13H2,1H3,(H2,30,39,40)
• InChIKey: PKAFZJIZJFKXPG-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?

The IUPAC name of 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide (CID 135331020) is 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3c(F)cc(S(N)(=O)=O)cc3F)CC2)n1.

What is the InChIKey of 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?

The InChIKey is PKAFZJIZJFKXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N7O4S/c1-14-31-33-36(32-14)13-16-10-17(24(27,28)29)4-2-15(16)3-5-21(37)34-6-8-35(9-7-34)23(38)22-19(25)11-18(12-20(22)26)41(30,39)40/h2,4,10-12H,3,5-9,13H2,1H3,(H2,30,39,40).

What are the key properties of 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?

3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 601.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 135331020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).