N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide

C21H27N3O3S2 — CID 16657566

IUPACN,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide
SMILESCCN(CC)C(=S)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H27N3O3S2/c1-3-23(4-2)21(28)16-14-18(24-12-8-9-13-24)20(19(15-16)29(22,25)26)27-17-10-6-5-7-11-17/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H2,22,25,26)
InChIKeyQFKIJYNBPKTMDO-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.74
Rot. Bonds7

About N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide

N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide (PubChem CID 16657566) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide.

Molecular Properties

Compound NameN,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide
PubChem CID16657566
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide
SMILESCCN(CC)C(=S)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H27N3O3S2/c1-3-23(4-2)21(28)16-14-18(24-12-8-9-13-24)20(19(15-16)29(22,25)26)27-17-10-6-5-7-11-17/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H2,22,25,26)
InChIKeyQFKIJYNBPKTMDO-UHFFFAOYSA-N
XLogP3.74
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide?
The IUPAC name of N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide (CID 16657566) is N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide.
What is the SMILES notation for N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide?
The canonical SMILES for N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide is CCN(CC)C(=S)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide?
The InChIKey is QFKIJYNBPKTMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-3-23(4-2)21(28)16-14-18(24-12-8-9-13-24)20(19(15-16)29(22,25)26)27-17-10-6-5-7-11-17/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H2,22,25,26).
What are the key properties of N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide?
N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide has a molecular weight of 433.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbothioamide is sourced from PubChem (CID 16657566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).