2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

C26H27F3N4O6S — CID 173237958

IUPAC2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(Nc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S.C2HF3O2/c1-24(2,27-19-8-6-7-17(15-19)22(25)28-30)23(29)26-18-13-11-16(12-14-18)20-9-4-5-10-21(20)33(3,31)32;3-2(4,5)1(6)7/h4-15,27,30H,1-3H3,(H2,25,28)(H,26,29);(H,6,7)
InChIKeyROQRWWBNQSZLKK-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.31
Rot. Bonds7

About 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 173237958) has the molecular formula C26H27F3N4O6S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID173237958
Molecular FormulaC26H27F3N4O6S
Molecular Weight580.59 g/mol
Exact Mass580.16
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(Nc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S.C2HF3O2/c1-24(2,27-19-8-6-7-17(15-19)22(25)28-30)23(29)26-18-13-11-16(12-14-18)20-9-4-5-10-21(20)33(3,31)32;3-2(4,5)1(6)7/h4-15,27,30H,1-3H3,(H2,25,28)(H,26,29);(H,6,7)
InChIKeyROQRWWBNQSZLKK-UHFFFAOYSA-N
XLogP4.31
TPSA171.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
CID 91252583
N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 10211278
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
CID 90894712
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 173237958) is 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is CC(C)(Nc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ROQRWWBNQSZLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S.C2HF3O2/c1-24(2,27-19-8-6-7-17(15-19)22(25)28-30)23(29)26-18-13-11-16(12-14-18)20-9-4-5-10-21(20)33(3,31)32;3-2(4,5)1(6)7/h4-15,27,30H,1-3H3,(H2,25,28)(H,26,29);(H,6,7).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173237958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).