2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide

C27H29F4N5O4S2 — CID 22148034

IUPAC2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc(-c2ccc(F)cc2)nc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C27H29F4N5O4S2/c1-34(2)42(39,40)36-14-24(17-5-9-23(28)10-6-17)32-25(36)19-4-3-18-12-21-7-8-22(13-20(18)11-19)26(21)15-35(16-27(29,30)31)41(37,38)33-26/h3-6,9-11,14,21-22,33H,7-8,12-13,15-16H2,1-2H3
InChIKeyUNSOTTDUBHGZJL-UHFFFAOYSA-N
MW627.69 g/mol
LogP3.59
Rot. Bonds5

About 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide

2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 22148034) has the molecular formula C27H29F4N5O4S2 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide
PubChem CID22148034
Molecular FormulaC27H29F4N5O4S2
Molecular Weight627.69 g/mol
Exact Mass627.16
IUPAC Name2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc(-c2ccc(F)cc2)nc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C27H29F4N5O4S2/c1-34(2)42(39,40)36-14-24(17-5-9-23(28)10-6-17)32-25(36)19-4-3-18-12-21-7-8-22(13-20(18)11-19)26(21)15-35(16-27(29,30)31)41(37,38)33-26/h3-6,9-11,14,21-22,33H,7-8,12-13,15-16H2,1-2H3
InChIKeyUNSOTTDUBHGZJL-UHFFFAOYSA-N
XLogP3.59
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide (CID 22148034) is 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide is CN(C)S(=O)(=O)n1cc(-c2ccc(F)cc2)nc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is UNSOTTDUBHGZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4S2/c1-34(2)42(39,40)36-14-24(17-5-9-23(28)10-6-17)32-25(36)19-4-3-18-12-21-7-8-22(13-20(18)11-19)26(21)15-35(16-27(29,30)31)41(37,38)33-26/h3-6,9-11,14,21-22,33H,7-8,12-13,15-16H2,1-2H3.
What are the key properties of 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide?
2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 627.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 22148034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).