2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C26H27N3O5S2 — CID 4954618

IUPAC2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H27N3O5S2/c30-25(23-10-4-5-11-24(23)34-19-18-33-21-8-2-1-3-9-21)28-26(35)27-20-12-14-22(15-13-20)36(31,32)29-16-6-7-17-29/h1-5,8-15H,6-7,16-19H2,(H2,27,28,30,35)
InChIKeyVESWLXPFRYKSAJ-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.06
Rot. Bonds9

About 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 4954618) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID4954618
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H27N3O5S2/c30-25(23-10-4-5-11-24(23)34-19-18-33-21-8-2-1-3-9-21)28-26(35)27-20-12-14-22(15-13-20)36(31,32)29-16-6-7-17-29/h1-5,8-15H,6-7,16-19H2,(H2,27,28,30,35)
InChIKeyVESWLXPFRYKSAJ-UHFFFAOYSA-N
XLogP4.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653
2-propoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 4947884
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 4954618) is 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is VESWLXPFRYKSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c30-25(23-10-4-5-11-24(23)34-19-18-33-21-8-2-1-3-9-21)28-26(35)27-20-12-14-22(15-13-20)36(31,32)29-16-6-7-17-29/h1-5,8-15H,6-7,16-19H2,(H2,27,28,30,35).
What are the key properties of 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 525.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4954618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).