(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol

C19H27N3O3S2 — CID 25138247

IUPAC(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol
SMILESCN1CCN(CC#CCOc2ccc(S(=O)(=O)N3CC[C@@H](S)C3)cc2)CC1
InChIInChI=1S/C19H27N3O3S2/c1-20-11-13-21(14-12-20)9-2-3-15-25-17-4-6-19(7-5-17)27(23,24)22-10-8-18(26)16-22/h4-7,18,26H,8-16H2,1H3/t18-/m1/s1
InChIKeyKIAJGNVJPITLFF-GOSISDBHSA-N
MW409.58 g/mol
LogP1.01
Rot. Bonds5

About (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol

(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol (PubChem CID 25138247) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol
PubChem CID25138247
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol
SMILESCN1CCN(CC#CCOc2ccc(S(=O)(=O)N3CC[C@@H](S)C3)cc2)CC1
InChIInChI=1S/C19H27N3O3S2/c1-20-11-13-21(14-12-20)9-2-3-15-25-17-4-6-19(7-5-17)27(23,24)22-10-8-18(26)16-22/h4-7,18,26H,8-16H2,1H3/t18-/m1/s1
InChIKeyKIAJGNVJPITLFF-GOSISDBHSA-N
XLogP1.01
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol?
The IUPAC name of (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol (CID 25138247) is (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol?
The canonical SMILES for (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol is CN1CCN(CC#CCOc2ccc(S(=O)(=O)N3CC[C@@H](S)C3)cc2)CC1.
What is the InChIKey of (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol?
The InChIKey is KIAJGNVJPITLFF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-20-11-13-21(14-12-20)9-2-3-15-25-17-4-6-19(7-5-17)27(23,24)22-10-8-18(26)16-22/h4-7,18,26H,8-16H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol?
(3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol has a molecular weight of 409.58 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]phenyl]sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 25138247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).