(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine

C31H33ClFN3O3S2 — CID 145284687

IUPAC(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(SN4CCN(c5ccc(F)cc5Cl)CC4)ccc2-3)CC1
InChIInChI=1S/C31H33ClFN3O3S2/c1-31(2)11-9-22(10-12-31)41(38,39)23-5-7-25-24-6-4-21(18-26(24)30(34-37)27(25)19-23)40-36-15-13-35(14-16-36)29-8-3-20(33)17-28(29)32/h3-8,17-19,22,37H,9-16H2,1-2H3/b34-30-
InChIKeyOCZINOBNKHEYFR-BVNFUTIRSA-N
MW614.21 g/mol
LogP7.26
Rot. Bonds5

About (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine

(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine (PubChem CID 145284687) has the molecular formula C31H33ClFN3O3S2 and a molecular weight of 614.21 g/mol. Its IUPAC name is (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine
PubChem CID145284687
Molecular FormulaC31H33ClFN3O3S2
Molecular Weight614.21 g/mol
Exact Mass613.16
IUPAC Name(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine
SMILESCC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(SN4CCN(c5ccc(F)cc5Cl)CC4)ccc2-3)CC1
InChIInChI=1S/C31H33ClFN3O3S2/c1-31(2)11-9-22(10-12-31)41(38,39)23-5-7-25-24-6-4-21(18-26(24)30(34-37)27(25)19-23)40-36-15-13-35(14-16-36)29-8-3-20(33)17-28(29)32/h3-8,17-19,22,37H,9-16H2,1-2H3/b34-30-
InChIKeyOCZINOBNKHEYFR-BVNFUTIRSA-N
XLogP7.26
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphur_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
1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
CID 155077314
(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
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide
CID 90589813
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
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine (CID 145284687) is (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine is CC1(C)CCC(S(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(SN4CCN(c5ccc(F)cc5Cl)CC4)ccc2-3)CC1.
What is the InChIKey of (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine?
The InChIKey is OCZINOBNKHEYFR-BVNFUTIRSA-N. The full InChI is InChI=1S/C31H33ClFN3O3S2/c1-31(2)11-9-22(10-12-31)41(38,39)23-5-7-25-24-6-4-21(18-26(24)30(34-37)27(25)19-23)40-36-15-13-35(14-16-36)29-8-3-20(33)17-28(29)32/h3-8,17-19,22,37H,9-16H2,1-2H3/b34-30-.
What are the key properties of (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine?
(NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine has a molecular weight of 614.21 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]sulfanyl-7-(4,4-dimethylcyclohexyl)sulfonylfluoren-9-ylidene]hydroxylamine is sourced from PubChem (CID 145284687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).