(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine

C32H35FN4O5S2 — CID 145284748

IUPAC(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine
SMILES[H]/N=C/c1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)/C(=N\O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c1F
InChIInChI=1S/C32H35FN4O5S2/c1-32(2)12-10-22(11-13-32)43(39,40)23-6-8-25-26-9-7-24(19-28(26)31(35-38)27(25)18-23)44(41,42)37-16-14-36(15-17-37)29-5-3-4-21(20-34)30(29)33/h3-9,18-20,22,34,38H,10-17H2,1-2H3/b34-20+,35-31-
InChIKeyQOEKFFHVPSJHMB-KREMDDQUSA-N
MW638.79 g/mol
LogP5.28
Rot. Bonds6

About (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine

(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine (PubChem CID 145284748) has the molecular formula C32H35FN4O5S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine
PubChem CID145284748
Molecular FormulaC32H35FN4O5S2
Molecular Weight638.79 g/mol
Exact Mass638.20
IUPAC Name(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine
SMILES[H]/N=C/c1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)/C(=N\O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c1F
InChIInChI=1S/C32H35FN4O5S2/c1-32(2)12-10-22(11-13-32)43(39,40)23-6-8-25-26-9-7-24(19-28(26)31(35-38)27(25)18-23)44(41,42)37-16-14-36(15-17-37)29-5-3-4-21(20-34)30(29)33/h3-9,18-20,22,34,38H,10-17H2,1-2H3/b34-20+,35-31-
InChIKeyQOEKFFHVPSJHMB-KREMDDQUSA-N
XLogP5.28
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine (CID 145284748) is (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine is [H]/N=C/c1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)/C(=N\O)c3cc(S(=O)(=O)C5CCC(C)(C)CC5)ccc3-4)CC2)c1F.
What is the InChIKey of (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine?
The InChIKey is QOEKFFHVPSJHMB-KREMDDQUSA-N. The full InChI is InChI=1S/C32H35FN4O5S2/c1-32(2)12-10-22(11-13-32)43(39,40)23-6-8-25-26-9-7-24(19-28(26)31(35-38)27(25)18-23)44(41,42)37-16-14-36(15-17-37)29-5-3-4-21(20-34)30(29)33/h3-9,18-20,22,34,38H,10-17H2,1-2H3/b34-20+,35-31-.
What are the key properties of (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine?
(NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine has a molecular weight of 638.79 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(2-fluoro-3-methanimidoylphenyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine is sourced from PubChem (CID 145284748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).