4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate

C17H17N2O3S3- — CID 143445723

IUPAC4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
SMILESNS(=O)(=O)c1cc(C(=S)[S-])cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O3S3/c18-25(20,21)15-11-12(17(23)24)10-14(19-8-4-5-9-19)16(15)22-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)(H2,18,20,21)/p-1
InChIKeyQCRWFANPMZQPPI-UHFFFAOYSA-M
MW393.54 g/mol
LogP2.95
Rot. Bonds5

About 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate

4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate (PubChem CID 143445723) has the molecular formula C17H17N2O3S3- and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate.

Molecular Properties

Compound Name4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
PubChem CID143445723
Molecular FormulaC17H17N2O3S3-
Molecular Weight393.54 g/mol
Exact Mass393.04
IUPAC Name4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
SMILESNS(=O)(=O)c1cc(C(=S)[S-])cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O3S3/c18-25(20,21)15-11-12(17(23)24)10-14(19-8-4-5-9-19)16(15)22-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)(H2,18,20,21)/p-1
InChIKeyQCRWFANPMZQPPI-UHFFFAOYSA-M
XLogP2.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate?
The IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate (CID 143445723) is 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate.
What is the SMILES notation for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate?
The canonical SMILES for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate is NS(=O)(=O)c1cc(C(=S)[S-])cc(N2CCCC2)c1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate?
The InChIKey is QCRWFANPMZQPPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O3S3/c18-25(20,21)15-11-12(17(23)24)10-14(19-8-4-5-9-19)16(15)22-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)(H2,18,20,21)/p-1.
What are the key properties of 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate?
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate has a molecular weight of 393.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate is sourced from PubChem (CID 143445723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).