3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid

C19H16Cl2N2O6S3 — CID 67970147

IUPAC3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H16Cl2N2O6S3/c20-14-10-16(17(11-15(14)21)23-32(28,29)19-2-1-9-30-19)22-31(26,27)13-6-3-12(4-7-13)5-8-18(24)25/h1-4,6-7,9-11,22-23H,5,8H2,(H,24,25)
InChIKeyDOHFLNWBFGYRFD-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.67
Rot. Bonds9

About 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 67970147) has the molecular formula C19H16Cl2N2O6S3 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID67970147
Molecular FormulaC19H16Cl2N2O6S3
Molecular Weight535.45 g/mol
Exact Mass533.95
IUPAC Name3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H16Cl2N2O6S3/c20-14-10-16(17(11-15(14)21)23-32(28,29)19-2-1-9-30-19)22-31(26,27)13-6-3-12(4-7-13)5-8-18(24)25/h1-4,6-7,9-11,22-23H,5,8H2,(H,24,25)
InChIKeyDOHFLNWBFGYRFD-UHFFFAOYSA-N
XLogP4.67
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]methyl]acetamide
CID 67970395
N-[4,5-dichloro-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970196
N-[[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]methyl]hexadecanamide
CID 90313060
N-[4,5-dichloro-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970465
N-[4,5-dichloro-2-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970049
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
CID 7516441
5-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]furan-3-carboxylic acid
CID 118090946
N-[4,5-dichloro-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970163
5-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-3-methylfuran-2-carboxylic acid
CID 118090945
N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 118101182
N-[4,5-dichloro-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970274

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid (CID 67970147) is 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is DOHFLNWBFGYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O6S3/c20-14-10-16(17(11-15(14)21)23-32(28,29)19-2-1-9-30-19)22-31(26,27)13-6-3-12(4-7-13)5-8-18(24)25/h1-4,6-7,9-11,22-23H,5,8H2,(H,24,25).
What are the key properties of 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 535.45 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 67970147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).