1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea

C22H20F3N5O3S — CID 91369220

IUPAC1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)C(F)(F)F)cc2)c1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)30(14-15-5-2-1-3-6-15)34(32,33)19-11-9-17(10-12-19)28-21(31)29-18-8-4-7-16(13-18)20(26)27/h1-13H,14H2,(H3,26,27)(H2,28,29,31)
InChIKeyWTGBDOXLXKJAJK-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea

1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea (PubChem CID 91369220) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
PubChem CID91369220
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)C(F)(F)F)cc2)c1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)30(14-15-5-2-1-3-6-15)34(32,33)19-11-9-17(10-12-19)28-21(31)29-18-8-4-7-16(13-18)20(26)27/h1-13H,14H2,(H3,26,27)(H2,28,29,31)
InChIKeyWTGBDOXLXKJAJK-UHFFFAOYSA-N
XLogP4.33
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
CID 91539665
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 10140917
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(butanoylamino)benzamide
CID 1025638
3-[benzenesulfonyl(benzyl)amino]-N-(4-carbamoylphenyl)benzamide
CID 68619894
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
CID 67768152
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The IUPAC name of 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea (CID 91369220) is 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea.
What is the SMILES notation for 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The canonical SMILES for 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The InChIKey is WTGBDOXLXKJAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)30(14-15-5-2-1-3-6-15)34(32,33)19-11-9-17(10-12-19)28-21(31)29-18-8-4-7-16(13-18)20(26)27/h1-13H,14H2,(H3,26,27)(H2,28,29,31).
What are the key properties of 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea has a molecular weight of 491.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea is sourced from PubChem (CID 91369220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).