3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride

C16H16FN3O6S3 — CID 166405966

IUPAC3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3=NCCC3)cc2)c1
InChIInChI=1S/C16H16FN3O6S3/c17-27(21,22)14-3-1-4-15(11-14)29(25,26)19-12-6-8-13(9-7-12)28(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20)
InChIKeyYXVHIWKUCGWTNZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.62
Rot. Bonds6

About 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride

3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride (PubChem CID 166405966) has the molecular formula C16H16FN3O6S3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
PubChem CID166405966
Molecular FormulaC16H16FN3O6S3
Molecular Weight461.52 g/mol
Exact Mass461.02
IUPAC Name3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3=NCCC3)cc2)c1
InChIInChI=1S/C16H16FN3O6S3/c17-27(21,22)14-3-1-4-15(11-14)29(25,26)19-12-6-8-13(9-7-12)28(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20)
InChIKeyYXVHIWKUCGWTNZ-UHFFFAOYSA-N
XLogP1.62
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
CID 55353390
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 24656291
N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide
CID 75425222
5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
CID 3500125
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-methoxybenzenesulfonamide
CID 125493248
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 25162510
1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
CID 3602003
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 31528464

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride (CID 166405966) is 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride is O=S(=O)(F)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3=NCCC3)cc2)c1.
What is the InChIKey of 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is YXVHIWKUCGWTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O6S3/c17-27(21,22)14-3-1-4-15(11-14)29(25,26)19-12-6-8-13(9-7-12)28(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20).
What are the key properties of 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride?
3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 461.52 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 166405966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).