[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C25H23Cl2F4N3O7S2 — CID 141450836

IUPAC[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C25H23Cl2F4N3O7S2/c1-42(37,38)34(41-24(36)25(29,30)31)23(35)21-9-20(13-2-3-13)14(4-22(21)28)10-32-11-18-8-17(32)12-33(18)43(39,40)19-6-15(26)5-16(27)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyKFQCGBXULZGJEU-ROUUACIJSA-N
MW688.51 g/mol
LogP4.08
Rot. Bonds7

About [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450836) has the molecular formula C25H23Cl2F4N3O7S2 and a molecular weight of 688.51 g/mol. Its IUPAC name is [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID141450836
Molecular FormulaC25H23Cl2F4N3O7S2
Molecular Weight688.51 g/mol
Exact Mass687.03
IUPAC Name[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C25H23Cl2F4N3O7S2/c1-42(37,38)34(41-24(36)25(29,30)31)23(35)21-9-20(13-2-3-13)14(4-22(21)28)10-32-11-18-8-17(32)12-33(18)43(39,40)19-6-15(26)5-16(27)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyKFQCGBXULZGJEU-ROUUACIJSA-N
XLogP4.08
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450836) is [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is KFQCGBXULZGJEU-ROUUACIJSA-N. The full InChI is InChI=1S/C25H23Cl2F4N3O7S2/c1-42(37,38)34(41-24(36)25(29,30)31)23(35)21-9-20(13-2-3-13)14(4-22(21)28)10-32-11-18-8-17(32)12-33(18)43(39,40)19-6-15(26)5-16(27)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 688.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).