3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C23H22BrN3O4S2 — CID 17342947

IUPAC3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H22BrN3O4S2/c1-2-14-31-21-13-8-16(15-20(21)24)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h3-13,15,27H,2,14H2,1H3,(H2,25,26,28,32)
InChIKeyDUXKSMPKZVPPQI-UHFFFAOYSA-N
MW548.48 g/mol
LogP5.17
Rot. Bonds8

About 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17342947) has the molecular formula C23H22BrN3O4S2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17342947
Molecular FormulaC23H22BrN3O4S2
Molecular Weight548.48 g/mol
Exact Mass547.02
IUPAC Name3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H22BrN3O4S2/c1-2-14-31-21-13-8-16(15-20(21)24)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h3-13,15,27H,2,14H2,1H3,(H2,25,26,28,32)
InChIKeyDUXKSMPKZVPPQI-UHFFFAOYSA-N
XLogP5.17
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 55.17
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

3-bromo-N-[4-(phenylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17342662
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17342947) is 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is DUXKSMPKZVPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S2/c1-2-14-31-21-13-8-16(15-20(21)24)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h3-13,15,27H,2,14H2,1H3,(H2,25,26,28,32).
What are the key properties of 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 548.48 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17342947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).