(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid

C22H22BrN3O6S3 — CID 174393155

IUPAC(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid
SMILESCOc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCN(c3ccc(Br)cc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C22H22BrN3O6S3/c1-32-20-10-6-18(7-11-20)24-22(33)25-34(27,28)21-12-2-16(3-13-21)14-15-26(35(29,30)31)19-8-4-17(23)5-9-19/h2-13H,14-15H2,1H3,(H2,24,25,33)(H,29,30,31)
InChIKeyGZACYJCSHZAFFG-UHFFFAOYSA-N
MW600.54 g/mol
LogP3.98
Rot. Bonds9

About (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid

(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid (PubChem CID 174393155) has the molecular formula C22H22BrN3O6S3 and a molecular weight of 600.54 g/mol. Its IUPAC name is (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid.

Molecular Properties

Compound Name(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid
PubChem CID174393155
Molecular FormulaC22H22BrN3O6S3
Molecular Weight600.54 g/mol
Exact Mass598.99
IUPAC Name(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid
SMILESCOc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCN(c3ccc(Br)cc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C22H22BrN3O6S3/c1-32-20-10-6-18(7-11-20)24-22(33)25-34(27,28)21-12-2-16(3-13-21)14-15-26(35(29,30)31)19-8-4-17(23)5-9-19/h2-13H,14-15H2,1H3,(H2,24,25,33)(H,29,30,31)
InChIKeyGZACYJCSHZAFFG-UHFFFAOYSA-N
XLogP3.98
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157
1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
CID 118713288
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881547
4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide
CID 9120965
N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930
N-[4-[4-(4-methoxyphenyl)butylsulfamoyl]phenyl]acetamide
CID 110288838
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
2-(4-bromo-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2281472
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 3317798
2-(4-bromophenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 1013312

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid?
The IUPAC name of (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid (CID 174393155) is (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid.
What is the SMILES notation for (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid?
The canonical SMILES for (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid is COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCN(c3ccc(Br)cc3)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid?
The InChIKey is GZACYJCSHZAFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O6S3/c1-32-20-10-6-18(7-11-20)24-22(33)25-34(27,28)21-12-2-16(3-13-21)14-15-26(35(29,30)31)19-8-4-17(23)5-9-19/h2-13H,14-15H2,1H3,(H2,24,25,33)(H,29,30,31).
What are the key properties of (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid?
(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid has a molecular weight of 600.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid is sourced from PubChem (CID 174393155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).