N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide

C36H31N5O5S — CID 52949717

IUPACN'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Nc2ccc(C3=C(S(=O)(=O)c4ccc(/C(N)=N/O)cc4)CC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIInChI=1S/C36H31N5O5S/c37-34(40-42)25-13-19-30(20-14-25)39-29-17-11-24(12-18-29)33-32(47(44,45)31-21-15-26(16-22-31)35(38)41-43)23-36(46-33,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-22,39,42-43H,23H2,(H2,37,40)(H2,38,41)
InChIKeyKBTOEOJFNVQJFN-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.13
Rot. Bonds9

About N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide

N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide (PubChem CID 52949717) has the molecular formula C36H31N5O5S and a molecular weight of 645.74 g/mol. Its IUPAC name is N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide
PubChem CID52949717
Molecular FormulaC36H31N5O5S
Molecular Weight645.74 g/mol
Exact Mass645.20
IUPAC NameN'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Nc2ccc(C3=C(S(=O)(=O)c4ccc(/C(N)=N/O)cc4)CC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIInChI=1S/C36H31N5O5S/c37-34(40-42)25-13-19-30(20-14-25)39-29-17-11-24(12-18-29)33-32(47(44,45)31-21-15-26(16-22-31)35(38)41-43)23-36(46-33,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-22,39,42-43H,23H2,(H2,37,40)(H2,38,41)
InChIKeyKBTOEOJFNVQJFN-UHFFFAOYSA-N
XLogP6.13
TPSA172.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

4-[4-(benzenesulfonyl)-2,2-diphenyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
CID 75968171
4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
CID 118717341
4-[2-ethyl-4-(4-fluorophenyl)sulfonyl-2-(2-methoxyphenyl)-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
CID 118717278
N'-hydroxy-4-(phenylsulfamoyl)benzenecarboximidamide
CID 89392412
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydropyran
CID 132838054
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 71745689
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
N'-hydroxy-4-[(2-methylphenyl)sulfamoyl]benzenecarboximidamide
CID 89392454
N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide (CID 52949717) is N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide is N/C(=N\O)c1ccc(Nc2ccc(C3=C(S(=O)(=O)c4ccc(/C(N)=N/O)cc4)CC(c4ccccc4)(c4ccccc4)O3)cc2)cc1.
What is the InChIKey of N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide?
The InChIKey is KBTOEOJFNVQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O5S/c37-34(40-42)25-13-19-30(20-14-25)39-29-17-11-24(12-18-29)33-32(47(44,45)31-21-15-26(16-22-31)35(38)41-43)23-36(46-33,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-22,39,42-43H,23H2,(H2,37,40)(H2,38,41).
What are the key properties of N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide?
N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide has a molecular weight of 645.74 g/mol, XLogP of 6.13, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonyl-2,2-diphenyl-3H-furan-5-yl]anilino]benzenecarboximidamide is sourced from PubChem (CID 52949717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).