[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol

C32H35F2N3O6S2 — CID 145284809

IUPAC[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCN(c5ccc(F)c(CO)c5F)CC4)ccc2-3)CC1
InChIInChI=1S/C32H35F2N3O6S2/c1-32(2)11-9-20(10-12-32)44(40,41)21-3-5-23-24-6-4-22(18-26(24)31(35-39)25(23)17-21)45(42,43)37-15-13-36(14-16-37)29-8-7-28(33)27(19-38)30(29)34/h3-8,17-18,20,38-39H,9-16,19H2,1-2H3/b35-31-
InChIKeyGATSOJAPYINYMZ-LLZINOMRSA-N
MW659.78 g/mol
LogP4.92
Rot. Bonds6

About [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol

[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol (PubChem CID 145284809) has the molecular formula C32H35F2N3O6S2 and a molecular weight of 659.78 g/mol. Its IUPAC name is [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol.

Molecular Properties

Compound Name[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol
PubChem CID145284809
Molecular FormulaC32H35F2N3O6S2
Molecular Weight659.78 g/mol
Exact Mass659.19
IUPAC Name[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCN(c5ccc(F)c(CO)c5F)CC4)ccc2-3)CC1
InChIInChI=1S/C32H35F2N3O6S2/c1-32(2)11-9-20(10-12-32)44(40,41)21-3-5-23-24-6-4-22(18-26(24)31(35-39)25(23)17-21)45(42,43)37-15-13-36(14-16-37)29-8-7-28(33)27(19-38)30(29)34/h3-8,17-18,20,38-39H,9-16,19H2,1-2H3/b35-31-
InChIKeyGATSOJAPYINYMZ-LLZINOMRSA-N
XLogP4.92
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.92
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

2-[4-[(9E)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-4,5-difluorophenol
CID 145284794
(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 145284748
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-(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
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
1-(3,5-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)piperazine
CID 3816055
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589924

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol?
The IUPAC name of [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol (CID 145284809) is [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol.
What is the SMILES notation for [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol?
The canonical SMILES for [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol is CC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCN(c5ccc(F)c(CO)c5F)CC4)ccc2-3)CC1.
What is the InChIKey of [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol?
The InChIKey is GATSOJAPYINYMZ-LLZINOMRSA-N. The full InChI is InChI=1S/C32H35F2N3O6S2/c1-32(2)11-9-20(10-12-32)44(40,41)21-3-5-23-24-6-4-22(18-26(24)31(35-39)25(23)17-21)45(42,43)37-15-13-36(14-16-37)29-8-7-28(33)27(19-38)30(29)34/h3-8,17-18,20,38-39H,9-16,19H2,1-2H3/b35-31-.
What are the key properties of [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol?
[3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol has a molecular weight of 659.78 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonylpiperazin-1-yl]-2,6-difluorophenyl]methanol is sourced from PubChem (CID 145284809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).