2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol

C31H33F2N3O6S2 — CID 145284794

IUPAC2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(S(=O)(=O)N4CCN(c5cc(F)c(F)cc5O)CC4)ccc2-3)CC1
InChIInChI=1S/C31H33F2N3O6S2/c1-31(2)9-7-19(8-10-31)43(39,40)20-3-5-22-23-6-4-21(16-25(23)30(34-38)24(22)15-20)44(41,42)36-13-11-35(12-14-36)28-17-26(32)27(33)18-29(28)37/h3-6,15-19,37-38H,7-14H2,1-2H3/b34-30+
InChIKeyOSARWMDFIUPUDS-VBMGMRCRSA-N
MW645.75 g/mol
LogP5.13
Rot. Bonds5

About 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol

2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol (PubChem CID 145284794) has the molecular formula C31H33F2N3O6S2 and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol.

Molecular Properties

Compound Name2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol
PubChem CID145284794
Molecular FormulaC31H33F2N3O6S2
Molecular Weight645.75 g/mol
Exact Mass645.18
IUPAC Name2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(S(=O)(=O)N4CCN(c5cc(F)c(F)cc5O)CC4)ccc2-3)CC1
InChIInChI=1S/C31H33F2N3O6S2/c1-31(2)9-7-19(8-10-31)43(39,40)20-3-5-22-23-6-4-21(16-25(23)30(34-38)24(22)15-20)44(41,42)36-13-11-35(12-14-36)28-17-26(32)27(33)18-29(28)37/h3-6,15-19,37-38H,7-14H2,1-2H3/b34-30+
InChIKeyOSARWMDFIUPUDS-VBMGMRCRSA-N
XLogP5.13
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol
CID 145284809
1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
CID 155077314
(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 145284748
(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine
CID 145284687
(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine
CID 145284566
N-[2,7-bis(pyrrolidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
CID 1137411
N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
CID 3340443
(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine
CID 58441879
N-[7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 1120272
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol?
The IUPAC name of 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol (CID 145284794) is 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol.
What is the SMILES notation for 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol?
The canonical SMILES for 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol is CC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(S(=O)(=O)N4CCN(c5cc(F)c(F)cc5O)CC4)ccc2-3)CC1.
What is the InChIKey of 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol?
The InChIKey is OSARWMDFIUPUDS-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H33F2N3O6S2/c1-31(2)9-7-19(8-10-31)43(39,40)20-3-5-22-23-6-4-21(16-25(23)30(34-38)24(22)15-20)44(41,42)36-13-11-35(12-14-36)28-17-26(32)27(33)18-29(28)37/h3-6,15-19,37-38H,7-14H2,1-2H3/b34-30+.
What are the key properties of 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol?
2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol has a molecular weight of 645.75 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol is sourced from PubChem (CID 145284794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).