9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane

C41H53N5O6S2 — CID 142247533

IUPAC9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane
SMILESCC1CC(C)CN(C(=O)C2CCN(c3ccc(OSN(C)C4(C(=O)NO)CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)cc3)CC2)C1.S
InChIInChI=1S/C41H51N5O6S.H2S/c1-28-24-29(2)26-46(25-28)38(47)30-16-20-44(21-17-30)31-12-14-32(15-13-31)52-53-43(3)41(39(48)42-50)18-22-45(23-19-41)40(49)51-27-37-35-10-6-4-8-33(35)34-9-5-7-11-36(34)37;/h4-15,28-30,37,50H,16-27H2,1-3H3,(H,42,48);1H2
InChIKeyJYDZZIFMUZPLEW-UHFFFAOYSA-N
MW776.04 g/mol
LogP6.68
Rot. Bonds9

About 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane

9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane (PubChem CID 142247533) has the molecular formula C41H53N5O6S2 and a molecular weight of 776.04 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane
PubChem CID142247533
Molecular FormulaC41H53N5O6S2
Molecular Weight776.04 g/mol
Exact Mass775.34
IUPAC Name9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane
SMILESCC1CC(C)CN(C(=O)C2CCN(c3ccc(OSN(C)C4(C(=O)NO)CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)cc3)CC2)C1.S
InChIInChI=1S/C41H51N5O6S.H2S/c1-28-24-29(2)26-46(25-28)38(47)30-16-20-44(21-17-30)31-12-14-32(15-13-31)52-53-43(3)41(39(48)42-50)18-22-45(23-19-41)40(49)51-27-37-35-10-6-4-8-33(35)34-9-5-7-11-36(34)37;/h4-15,28-30,37,50H,16-27H2,1-3H3,(H,42,48);1H2
InChIKeyJYDZZIFMUZPLEW-UHFFFAOYSA-N
XLogP6.68
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane (CID 142247533) is 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane is CC1CC(C)CN(C(=O)C2CCN(c3ccc(OSN(C)C4(C(=O)NO)CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)cc3)CC2)C1.S.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane?
The InChIKey is JYDZZIFMUZPLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O6S.H2S/c1-28-24-29(2)26-46(25-28)38(47)30-16-20-44(21-17-30)31-12-14-32(15-13-31)52-53-43(3)41(39(48)42-50)18-22-45(23-19-41)40(49)51-27-37-35-10-6-4-8-33(35)34-9-5-7-11-36(34)37;/h4-15,28-30,37,50H,16-27H2,1-3H3,(H,42,48);1H2.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane?
9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane has a molecular weight of 776.04 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[[4-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]phenoxy]sulfanyl-methylamino]-4-(hydroxycarbamoyl)piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 142247533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).