(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine

C33H36FN3O7S2 — CID 145284566

IUPAC(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine
SMILESCOc1cc(N2C=CN(S(=O)(=O)c3ccc4c(c3)/C(=N/O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c(OC)cc1F
InChIInChI=1S/C33H36FN3O7S2/c1-33(2)11-9-21(10-12-33)45(39,40)22-5-7-24-25-8-6-23(18-27(25)32(35-38)26(24)17-22)46(41,42)37-15-13-36(14-16-37)29-20-30(43-3)28(34)19-31(29)44-4/h5-8,13,15,17-21,38H,9-12,14,16H2,1-4H3/b35-32+
InChIKeyOWTSGHAWTISODF-LVYIWIAJSA-N
MW669.80 g/mol
LogP5.77
Rot. Bonds7

About (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine

(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine (PubChem CID 145284566) has the molecular formula C33H36FN3O7S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine
PubChem CID145284566
Molecular FormulaC33H36FN3O7S2
Molecular Weight669.80 g/mol
Exact Mass669.20
IUPAC Name(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine
SMILESCOc1cc(N2C=CN(S(=O)(=O)c3ccc4c(c3)/C(=N/O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c(OC)cc1F
InChIInChI=1S/C33H36FN3O7S2/c1-33(2)11-9-21(10-12-33)45(39,40)22-5-7-24-25-8-6-23(18-27(25)32(35-38)26(24)17-22)46(41,42)37-15-13-36(14-16-37)29-20-30(43-3)28(34)19-31(29)44-4/h5-8,13,15,17-21,38H,9-12,14,16H2,1-4H3/b35-32+
InChIKeyOWTSGHAWTISODF-LVYIWIAJSA-N
XLogP5.77
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
CID 155077314
[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
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
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
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine?
The IUPAC name of (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) is (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine is COc1cc(N2C=CN(S(=O)(=O)c3ccc4c(c3)/C(=N/O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c(OC)cc1F.
What is the InChIKey of (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine?
The InChIKey is OWTSGHAWTISODF-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H36FN3O7S2/c1-33(2)11-9-21(10-12-33)45(39,40)22-5-7-24-25-8-6-23(18-27(25)32(35-38)26(24)17-22)46(41,42)37-15-13-36(14-16-37)29-20-30(43-3)28(34)19-31(29)44-4/h5-8,13,15,17-21,38H,9-12,14,16H2,1-4H3/b35-32+.
What are the key properties of (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine?
(NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine has a molecular weight of 669.80 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[[4-(4-fluoro-2,5-dimethoxyphenyl)-2,3-dihydropyrazin-1-yl]sulfonyl]fluoren-9-ylidene]hydroxylamine is sourced from PubChem (CID 145284566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).