3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide

C30H27BrFN3O4S2 — CID 46371443

IUPAC3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N(CCc2ccccc2)C(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C30H27BrFN3O4S2/c1-2-39-27-11-7-6-10-26(27)34-29(36)22-12-17-25(32)28(20-22)41(37,38)35(19-18-21-8-4-3-5-9-21)30(40)33-24-15-13-23(31)14-16-24/h3-17,20H,2,18-19H2,1H3,(H,33,40)(H,34,36)
InChIKeyHPAUPARSDWJTMY-UHFFFAOYSA-N
MW656.60 g/mol
LogP6.87
Rot. Bonds10

About 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide

3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide (PubChem CID 46371443) has the molecular formula C30H27BrFN3O4S2 and a molecular weight of 656.60 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide
PubChem CID46371443
Molecular FormulaC30H27BrFN3O4S2
Molecular Weight656.60 g/mol
Exact Mass655.06
IUPAC Name3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N(CCc2ccccc2)C(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C30H27BrFN3O4S2/c1-2-39-27-11-7-6-10-26(27)34-29(36)22-12-17-25(32)28(20-22)41(37,38)35(19-18-21-8-4-3-5-9-21)30(40)33-24-15-13-23(31)14-16-24/h3-17,20H,2,18-19H2,1H3,(H,33,40)(H,34,36)
InChIKeyHPAUPARSDWJTMY-UHFFFAOYSA-N
XLogP6.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(ethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 5082468
N-(2-butoxyphenyl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 52707592
N-(2-ethoxyphenyl)-4-(3-phenylpropanoylamino)benzamide
CID 1237348
N-(4-bromophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792846
3-(dimethylsulfamoyl)-N-(2-ethoxyphenyl)-4-methylbenzamide
CID 110295913
N-(2-ethoxyphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2302190
4-[2-(4-bromoanilino)-2-oxoethoxy]-N-(2-ethoxyphenyl)benzamide
CID 156704858
1-[5-[(2-ethoxyphenyl)carbamoyl]-2-fluorophenyl]sulfonylpiperidine-4-carboxamide
CID 5058623
3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
CID 4089868
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
N-(2-ethoxyphenyl)-4-methoxy-3-[methoxy(methyl)sulfamoyl]benzamide
CID 9192356

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide?
The IUPAC name of 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide (CID 46371443) is 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide is CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N(CCc2ccccc2)C(=S)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide?
The InChIKey is HPAUPARSDWJTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN3O4S2/c1-2-39-27-11-7-6-10-26(27)34-29(36)22-12-17-25(32)28(20-22)41(37,38)35(19-18-21-8-4-3-5-9-21)30(40)33-24-15-13-23(31)14-16-24/h3-17,20H,2,18-19H2,1H3,(H,33,40)(H,34,36).
What are the key properties of 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide?
3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide has a molecular weight of 656.60 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamothioyl-(2-phenylethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide is sourced from PubChem (CID 46371443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).