1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C22H25F3N2O5S — CID 146061902

IUPAC1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-3-15(2)21-19(23)20(13-14-20)16-9-11-17(12-10-16)22-26(24,25)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,15,22H,3,13-14H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyJXASVZMXIBKKJL-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061902) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146061902
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-3-15(2)21-19(23)20(13-14-20)16-9-11-17(12-10-16)22-26(24,25)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,15,22H,3,13-14H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyJXASVZMXIBKKJL-UHFFFAOYSA-N
XLogP4.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061912
N-butan-2-yl-1-[4-[(2-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061919
N-butan-2-yl-1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061924
N-butan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061910
N-butan-2-yl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061908
N-[(2R)-butan-2-yl]-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92895376
N-butan-2-yl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061907
N-[(2S)-butan-2-yl]-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92503889
1-[4-[(2-fluorophenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061867
N-butan-2-yl-1-[4-[(4-cyclohexylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 20971624
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062083
1-[4-[(4-ethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062254

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061902) is 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JXASVZMXIBKKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C2HF3O2/c1-3-15(2)21-19(23)20(13-14-20)16-9-11-17(12-10-16)22-26(24,25)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,15,22H,3,13-14H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).