3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C17H11Cl2N3O6S3 — CID 118090940

IUPAC3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)oc(=O)n2-c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H11Cl2N3O6S3/c18-10-7-12(21-31(26,27)16-2-1-5-29-16)14(8-11(10)19)22-13-4-3-9(30(20,24)25)6-15(13)28-17(22)23/h1-8,21H,(H2,20,24,25)
InChIKeyTZCVKZWRUUCVPS-UHFFFAOYSA-N
MW520.40 g/mol
LogP3.40
Rot. Bonds5

About 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 118090940) has the molecular formula C17H11Cl2N3O6S3 and a molecular weight of 520.40 g/mol. Its IUPAC name is 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID118090940
Molecular FormulaC17H11Cl2N3O6S3
Molecular Weight520.40 g/mol
Exact Mass518.92
IUPAC Name3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)oc(=O)n2-c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H11Cl2N3O6S3/c18-10-7-12(21-31(26,27)16-2-1-5-29-16)14(8-11(10)19)22-13-4-3-9(30(20,24)25)6-15(13)28-17(22)23/h1-8,21H,(H2,20,24,25)
InChIKeyTZCVKZWRUUCVPS-UHFFFAOYSA-N
XLogP3.40
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide with MolForge

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Related Compounds

N-(2-chloro-5-sulfamoylphenyl)thiophene-2-sulfonamide
CID 61132271
N-[4,5-dichloro-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970196
N-[4,5-dichloro-2-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970049
N-[4,5-dichloro-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970465
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-[(2,5-dichlorophenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970539
5-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]furan-3-carboxylic acid
CID 118090946
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
N-(5-bromo-2-chlorophenyl)thiophene-2-sulfonamide
CID 55132063
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
CID 67970147

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 118090940) is 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is NS(=O)(=O)c1ccc2c(c1)oc(=O)n2-c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1.
What is the InChIKey of 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is TZCVKZWRUUCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O6S3/c18-10-7-12(21-31(26,27)16-2-1-5-29-16)14(8-11(10)19)22-13-4-3-9(30(20,24)25)6-15(13)28-17(22)23/h1-8,21H,(H2,20,24,25).
What are the key properties of 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 520.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 118090940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).