N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide

C33H24F3N5O5S — CID 164616341

IUPACN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C33H24F3N5O5S/c34-33(35,36)46-25-8-3-9-26(18-25)47(44,45)41-29-12-10-21(19-4-1-6-23(14-19)31(37)39-42)16-27(29)28-17-22(11-13-30(28)41)20-5-2-7-24(15-20)32(38)40-43/h1-18,42-43H,(H2,37,39)(H2,38,40)
InChIKeyYOGRMCYBWAUTAP-UHFFFAOYSA-N
MW659.65 g/mol
LogP6.45
Rot. Bonds7

About N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide

N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide (PubChem CID 164616341) has the molecular formula C33H24F3N5O5S and a molecular weight of 659.65 g/mol. Its IUPAC name is N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide
PubChem CID164616341
Molecular FormulaC33H24F3N5O5S
Molecular Weight659.65 g/mol
Exact Mass659.15
IUPAC NameN'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C33H24F3N5O5S/c34-33(35,36)46-25-8-3-9-26(18-25)47(44,45)41-29-12-10-21(19-4-1-6-23(14-19)31(37)39-42)16-27(29)28-17-22(11-13-30(28)41)20-5-2-7-24(15-20)32(38)40-43/h1-18,42-43H,(H2,37,39)(H2,38,40)
InChIKeyYOGRMCYBWAUTAP-UHFFFAOYSA-N
XLogP6.45
TPSA165.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 56.45
H-Bond Donors ≤ 54
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

3-(1,1-difluoroethoxy)-N'-hydroxybenzenecarboximidamide
CID 155020410
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394650
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ol
CID 107225119
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide (CID 164616341) is N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide is N/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide?
The InChIKey is YOGRMCYBWAUTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N5O5S/c34-33(35,36)46-25-8-3-9-26(18-25)47(44,45)41-29-12-10-21(19-4-1-6-23(14-19)31(37)39-42)16-27(29)28-17-22(11-13-30(28)41)20-5-2-7-24(15-20)32(38)40-43/h1-18,42-43H,(H2,37,39)(H2,38,40).
What are the key properties of N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide?
N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide has a molecular weight of 659.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 164616341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).