N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

C29H33N3O5S2 — CID 4954653

IUPACN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-32(23-10-4-2-5-11-23)39(34,35)25-18-16-22(17-19-25)30-29(38)31-28(33)26-14-8-9-15-27(26)37-21-20-36-24-12-6-3-7-13-24/h3,6-9,12-19,23H,2,4-5,10-11,20-21H2,1H3,(H2,30,31,33,38)
InChIKeyBKGAZGHACJYTKC-UHFFFAOYSA-N
MW567.73 g/mol
LogP5.22
Rot. Bonds10

About N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954653) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954653
Molecular FormulaC29H33N3O5S2
Molecular Weight567.73 g/mol
Exact Mass567.19
IUPAC NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-32(23-10-4-2-5-11-23)39(34,35)25-18-16-22(17-19-25)30-29(38)31-28(33)26-14-8-9-15-27(26)37-21-20-36-24-12-6-3-7-13-24/h3,6-9,12-19,23H,2,4-5,10-11,20-21H2,1H3,(H2,30,31,33,38)
InChIKeyBKGAZGHACJYTKC-UHFFFAOYSA-N
XLogP5.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.22
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-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4955000
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954653) is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is BKGAZGHACJYTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-32(23-10-4-2-5-11-23)39(34,35)25-18-16-22(17-19-25)30-29(38)31-28(33)26-14-8-9-15-27(26)37-21-20-36-24-12-6-3-7-13-24/h3,6-9,12-19,23H,2,4-5,10-11,20-21H2,1H3,(H2,30,31,33,38).
What are the key properties of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 567.73 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).