2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid

C16H19N3O6S3 — CID 174393157

IUPAC2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
SMILESCOc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H19N3O6S3/c1-25-14-6-4-13(5-7-14)18-16(26)19-27(20,21)15-8-2-12(3-9-15)10-11-17-28(22,23)24/h2-9,17H,10-11H2,1H3,(H2,18,19,26)(H,22,23,24)
InChIKeyUOZQHQANQSRJSQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.31
Rot. Bonds8

About 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid

2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid (PubChem CID 174393157) has the molecular formula C16H19N3O6S3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
PubChem CID174393157
Molecular FormulaC16H19N3O6S3
Molecular Weight445.54 g/mol
Exact Mass445.04
IUPAC Name2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
SMILESCOc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H19N3O6S3/c1-25-14-6-4-13(5-7-14)18-16(26)19-27(20,21)15-8-2-12(3-9-15)10-11-17-28(22,23)24/h2-9,17H,10-11H2,1H3,(H2,18,19,26)(H,22,23,24)
InChIKeyUOZQHQANQSRJSQ-UHFFFAOYSA-N
XLogP1.31
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.31
H-Bond Donors ≤ 54
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

1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
CID 118713288
(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid
CID 174393155
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
N-[4-[4-(4-methoxyphenyl)butylsulfamoyl]phenyl]acetamide
CID 110288838
4-hydrazinyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 19844131
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
N-[2-(4-methoxyphenyl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 110755601
N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid?
The IUPAC name of 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid (CID 174393157) is 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid is COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid?
The InChIKey is UOZQHQANQSRJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S3/c1-25-14-6-4-13(5-7-14)18-16(26)19-27(20,21)15-8-2-12(3-9-15)10-11-17-28(22,23)24/h2-9,17H,10-11H2,1H3,(H2,18,19,26)(H,22,23,24).
What are the key properties of 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid?
2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid has a molecular weight of 445.54 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid is sourced from PubChem (CID 174393157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).