1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol

C32H35FN2O7S2 — CID 155077314

IUPAC1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCC(O)(c5ccc(F)cc5O)CC4)ccc2-3)CC1
InChIInChI=1S/C32H35FN2O7S2/c1-31(2)11-9-21(10-12-31)43(39,40)22-4-6-24-25-7-5-23(19-27(25)30(34-38)26(24)18-22)44(41,42)35-15-13-32(37,14-16-35)28-8-3-20(33)17-29(28)36/h3-8,17-19,21,36-38H,9-16H2,1-2H3/b34-30-
InChIKeyDFQZMJCQNBFTQJ-BVNFUTIRSA-N
MW642.77 g/mol
LogP5.15
Rot. Bonds5

About 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol

1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol (PubChem CID 155077314) has the molecular formula C32H35FN2O7S2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
PubChem CID155077314
Molecular FormulaC32H35FN2O7S2
Molecular Weight642.77 g/mol
Exact Mass642.19
IUPAC Name1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCC(O)(c5ccc(F)cc5O)CC4)ccc2-3)CC1
InChIInChI=1S/C32H35FN2O7S2/c1-31(2)11-9-21(10-12-31)43(39,40)22-4-6-24-25-7-5-23(19-27(25)30(34-38)26(24)18-22)44(41,42)35-15-13-32(37,14-16-35)28-8-3-20(33)17-29(28)36/h3-8,17-19,21,36-38H,9-16H2,1-2H3/b34-30-
InChIKeyDFQZMJCQNBFTQJ-BVNFUTIRSA-N
XLogP5.15
TPSA144.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.15
H-Bond Donors ≤ 53
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

2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol
CID 145284794
[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol
CID 145284809
(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
N-[7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 1120272
(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine
CID 58441879
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589889
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940

Frequently Asked Questions

What is the IUPAC name of 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol?
The IUPAC name of 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol (CID 155077314) is 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol?
The canonical SMILES for 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol is CC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCC(O)(c5ccc(F)cc5O)CC4)ccc2-3)CC1.
What is the InChIKey of 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol?
The InChIKey is DFQZMJCQNBFTQJ-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H35FN2O7S2/c1-31(2)11-9-21(10-12-31)43(39,40)22-4-6-24-25-7-5-23(19-27(25)30(34-38)26(24)18-22)44(41,42)35-15-13-32(37,14-16-35)28-8-3-20(33)17-29(28)36/h3-8,17-19,21,36-38H,9-16H2,1-2H3/b34-30-.
What are the key properties of 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol?
1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol has a molecular weight of 642.77 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol is sourced from PubChem (CID 155077314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).