N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide

C20H22F3N5O4S — CID 10140917

IUPACN'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILES[H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)Nc2cccc(CNS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22F3N5O4S/c1-33(31,32)26-10-13-4-3-7-16(9-13)27-18(29)19(30)28(12-20(21,22)23)11-14-5-2-6-15(8-14)17(24)25/h2-9,26H,10-12H2,1H3,(H3,24,25)(H,27,29)
InChIKeyYRTFARNJFBWHAV-UHFFFAOYSA-N
MW485.49 g/mol
LogP1.55
Rot. Bonds8

About N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide

N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 10140917) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID10140917
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC NameN'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILES[H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)Nc2cccc(CNS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22F3N5O4S/c1-33(31,32)26-10-13-4-3-7-16(9-13)27-18(29)19(30)28(12-20(21,22)23)11-14-5-2-6-15(8-14)17(24)25/h2-9,26H,10-12H2,1H3,(H3,24,25)(H,27,29)
InChIKeyYRTFARNJFBWHAV-UHFFFAOYSA-N
XLogP1.55
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70098656
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CID 114816930
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
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CID 47134978
3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
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Frequently Asked Questions

What is the IUPAC name of N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 10140917) is N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide is [H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)Nc2cccc(CNS(C)(=O)=O)c2)c1.
What is the InChIKey of N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is YRTFARNJFBWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-33(31,32)26-10-13-4-3-7-16(9-13)27-18(29)19(30)28(12-20(21,22)23)11-14-5-2-6-15(8-14)17(24)25/h2-9,26H,10-12H2,1H3,(H3,24,25)(H,27,29).
What are the key properties of N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide?
N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 485.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 10140917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).