2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate

C23H27F3N7O5S3- — CID 156573063

About 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate

2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate (PubChem CID 156573063) has the molecular formula C23H27F3N7O5S3- and a molecular weight of 634.71 g/mol. Its IUPAC name is 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate.

Molecular Properties

• Compound Name: 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate
• PubChem CID: 156573063
• Molecular Formula: C23H27F3N7O5S3-
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.12
• IUPAC Name: 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CC(c3ncc(S(N)(=O)=O)s3)S(=O)[O-])CC2)n1
• InChI: InChI=1S/C23H28F3N7O5S3/c1-14-29-31-33(30-14)13-17-11-18(23(24,25)26)4-2-16(17)3-5-20(34)32-8-6-15(7-9-32)10-19(40(35)36)22-28-12-21(39-22)41(27,37)38/h2,4,11-12,15,19H,3,5-10,13H2,1H3,(H,35,36)(H2,27,37,38)/p-1
• InChIKey: GLPZTJHOGRZFBW-UHFFFAOYSA-M
• XLogP: 2.33
• TPSA: 177.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate?

The IUPAC name of 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate (CID 156573063) is 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate.

What is the SMILES notation for 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate?

The canonical SMILES for 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate is Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CC(c3ncc(S(N)(=O)=O)s3)S(=O)[O-])CC2)n1.

What is the InChIKey of 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate?

The InChIKey is GLPZTJHOGRZFBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F3N7O5S3/c1-14-29-31-33(30-14)13-17-11-18(23(24,25)26)4-2-16(17)3-5-20(34)32-8-6-15(7-9-32)10-19(40(35)36)22-28-12-21(39-22)41(27,37)38/h2,4,11-12,15,19H,3,5-10,13H2,1H3,(H,35,36)(H2,27,37,38)/p-1.

What are the key properties of 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate?

2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate has a molecular weight of 634.71 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate is sourced from PubChem (CID 156573063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).