1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C25H22ClF3N2O6S2 — CID 59817584

IUPAC1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C25H22ClF3N2O6S2/c26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)38(34,35)31(15-14-30-39(36,37)25(27,28)29)24(23(32)33)16-22(24)19-4-2-1-3-5-19/h1-13,22,30H,14-16H2,(H,32,33)
InChIKeyNSTCTBNCNCIGLN-UHFFFAOYSA-N
MW603.04 g/mol
LogP4.45
Rot. Bonds10

About 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59817584) has the molecular formula C25H22ClF3N2O6S2 and a molecular weight of 603.04 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59817584
Molecular FormulaC25H22ClF3N2O6S2
Molecular Weight603.04 g/mol
Exact Mass602.06
IUPAC Name1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C25H22ClF3N2O6S2/c26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)38(34,35)31(15-14-30-39(36,37)25(27,28)29)24(23(32)33)16-22(24)19-4-2-1-3-5-19/h1-13,22,30H,14-16H2,(H,32,33)
InChIKeyNSTCTBNCNCIGLN-UHFFFAOYSA-N
XLogP4.45
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.04
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 59817584) is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NSTCTBNCNCIGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O6S2/c26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)38(34,35)31(15-14-30-39(36,37)25(27,28)29)24(23(32)33)16-22(24)19-4-2-1-3-5-19/h1-13,22,30H,14-16H2,(H,32,33).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 603.04 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59817584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).