3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C26H27N3O5S2 — CID 4955260

IUPAC3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H27N3O5S2/c30-25(20-7-6-10-23(19-20)34-18-17-33-22-8-2-1-3-9-22)28-26(35)27-21-11-13-24(14-12-21)36(31,32)29-15-4-5-16-29/h1-3,6-14,19H,4-5,15-18H2,(H2,27,28,30,35)
InChIKeyUCVRFLFRGWONTN-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.06
Rot. Bonds9

About 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 4955260) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID4955260
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H27N3O5S2/c30-25(20-7-6-10-23(19-20)34-18-17-33-22-8-2-1-3-9-22)28-26(35)27-21-11-13-24(14-12-21)36(31,32)29-15-4-5-16-29/h1-3,6-14,19H,4-5,15-18H2,(H2,27,28,30,35)
InChIKeyUCVRFLFRGWONTN-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

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 4955260) is 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is UCVRFLFRGWONTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c30-25(20-7-6-10-23(19-20)34-18-17-33-22-8-2-1-3-9-22)28-26(35)27-21-11-13-24(14-12-21)36(31,32)29-15-4-5-16-29/h1-3,6-14,19H,4-5,15-18H2,(H2,27,28,30,35).
What are the key properties of 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
3-(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 3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).