2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 71476910

IUPAC2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c16-15(17)11-5-4-8-13(9-11)23(21,22)18-10-14(20)19-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h4-5,8-9,12,18H,1-3,6-7,10H2,(H3,16,17)(H,19,20);(H,6,7)
InChIKeyHZJABQXHHMYKHA-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.33
Rot. Bonds6

About 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid

2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 71476910) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid
PubChem CID71476910
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c16-15(17)11-5-4-8-13(9-11)23(21,22)18-10-14(20)19-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h4-5,8-9,12,18H,1-3,6-7,10H2,(H3,16,17)(H,19,20);(H,6,7)
InChIKeyHZJABQXHHMYKHA-UHFFFAOYSA-N
XLogP1.33
TPSA162.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(3-fluorophenyl)sulfonylamino]acetamide
CID 154858378
N-cycloheptyl-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112995022
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 71477830
3-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]-N-phenylbenzamide
CID 72906058
2-[[3-(aminomethyl)phenyl]sulfonylamino]-N-cyclopropylacetamide
CID 43568463
[2-(cyclohexylamino)-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961771
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
N-[2-(aminomethyl)cyclohexyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119612221
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-cyclohexylacetamide
CID 112990970
3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366591
3-chloro-4-[[2-(cyclohexylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 136531118

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid (CID 71476910) is 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HZJABQXHHMYKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c16-15(17)11-5-4-8-13(9-11)23(21,22)18-10-14(20)19-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h4-5,8-9,12,18H,1-3,6-7,10H2,(H3,16,17)(H,19,20);(H,6,7).
What are the key properties of 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71476910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).