3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C22H21N3O4S2 — CID 17134594

IUPAC3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O4S2/c23-31(27,28)20-11-9-18(10-12-20)24-22(30)25-21(26)17-7-4-8-19(15-17)29-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,23,27,28)(H2,24,25,26,30)
InChIKeyKXHDBOJVXZASEG-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.08
Rot. Bonds7

About 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 17134594) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID17134594
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O4S2/c23-31(27,28)20-11-9-18(10-12-20)24-22(30)25-21(26)17-7-4-8-19(15-17)29-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,23,27,28)(H2,24,25,26,30)
InChIKeyKXHDBOJVXZASEG-UHFFFAOYSA-N
XLogP3.08
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
3-(2-phenoxyethoxy)-N-(4-sulfamoylphenyl)benzamide
CID 4954916
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 17134594) is 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is KXHDBOJVXZASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c23-31(27,28)20-11-9-18(10-12-20)24-22(30)25-21(26)17-7-4-8-19(15-17)29-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,23,27,28)(H2,24,25,26,30).
What are the key properties of 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17134594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).