N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C25H22F4N2O5S — CID 146061872

IUPACN-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2O3S.C2HF3O2/c24-19-8-12-21(13-9-19)30(28,29)26-20-10-6-18(7-11-20)23(14-15-23)22(27)25-16-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,26H,14-16H2,(H,25,27);(H,6,7)
InChIKeyZDGRXYZBQAJFJK-UHFFFAOYSA-N
MW538.52 g/mol
LogP4.61
Rot. Bonds7

About N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061872) has the molecular formula C25H22F4N2O5S and a molecular weight of 538.52 g/mol. Its IUPAC name is N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146061872
Molecular FormulaC25H22F4N2O5S
Molecular Weight538.52 g/mol
Exact Mass538.12
IUPAC NameN-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2O3S.C2HF3O2/c24-19-8-12-21(13-9-19)30(28,29)26-20-10-6-18(7-11-20)23(14-15-23)22(27)25-16-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,26H,14-16H2,(H,25,27);(H,6,7)
InChIKeyZDGRXYZBQAJFJK-UHFFFAOYSA-N
XLogP4.61
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061887
N-(cyclohexylmethyl)-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062211
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-benzylcyclobutane-1-carboxamide
CID 50827100
1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
CID 20971628
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062083
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
1-[4-[(4-ethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062254
1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822332
1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062286
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 55846765
1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061902

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061872) is N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZDGRXYZBQAJFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S.C2HF3O2/c24-19-8-12-21(13-9-19)30(28,29)26-20-10-6-18(7-11-20)23(14-15-23)22(27)25-16-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,26H,14-16H2,(H,25,27);(H,6,7).
What are the key properties of N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).