N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine

C25H30F3N3O3S — CID 87345230

IUPACN-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
SMILESCC(C)(CC#Cc1ccccc1)C(CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)NO
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,14-6-9-20-7-4-3-5-8-20)23(29-32)19-35(33,34)31-17-15-30(16-18-31)22-12-10-21(11-13-22)25(26,27)28/h3-5,7-8,10-13,23,29,32H,14-19H2,1-2H3
InChIKeyOTQNEAYHHCWJGD-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.97
Rot. Bonds7

About N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine

N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine (PubChem CID 87345230) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
PubChem CID87345230
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC NameN-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
SMILESCC(C)(CC#Cc1ccccc1)C(CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)NO
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,14-6-9-20-7-4-3-5-8-20)23(29-32)19-35(33,34)31-17-15-30(16-18-31)22-12-10-21(11-13-22)25(26,27)28/h3-5,7-8,10-13,23,29,32H,14-19H2,1-2H3
InChIKeyOTQNEAYHHCWJGD-UHFFFAOYSA-N
XLogP3.97
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine?
The IUPAC name of N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine (CID 87345230) is N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine.
What is the SMILES notation for N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine?
The canonical SMILES for N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine is CC(C)(CC#Cc1ccccc1)C(CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)NO.
What is the InChIKey of N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine?
The InChIKey is OTQNEAYHHCWJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-24(2,14-6-9-20-7-4-3-5-8-20)23(29-32)19-35(33,34)31-17-15-30(16-18-31)22-12-10-21(11-13-22)25(26,27)28/h3-5,7-8,10-13,23,29,32H,14-19H2,1-2H3.
What are the key properties of N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine?
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine has a molecular weight of 509.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine is sourced from PubChem (CID 87345230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).