3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide

C16H15ClFN3O4S2 — CID 4833337

IUPAC3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H15ClFN3O4S2/c17-14-10-13(6-7-15(14)18)26(22,23)20-11-3-1-4-12(9-11)27(24,25)21-16-5-2-8-19-16/h1,3-4,6-7,9-10,20H,2,5,8H2,(H,19,21)
InChIKeyHUYDACNMNDWUJD-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.75
Rot. Bonds5

About 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 4833337) has the molecular formula C16H15ClFN3O4S2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID4833337
Molecular FormulaC16H15ClFN3O4S2
Molecular Weight431.90 g/mol
Exact Mass431.02
IUPAC Name3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H15ClFN3O4S2/c17-14-10-13(6-7-15(14)18)26(22,23)20-11-3-1-4-12(9-11)27(24,25)21-16-5-2-8-19-16/h1,3-4,6-7,9-10,20H,2,5,8H2,(H,19,21)
InChIKeyHUYDACNMNDWUJD-UHFFFAOYSA-N
XLogP2.75
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
CID 4518078
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide
CID 8603431
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
CID 4868712
3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3257564
3-chloro-4-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3952559
3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 4833710
4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4969516
N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
CID 7594385
3-chloro-4-fluoro-N-(3-sulfamoylphenyl)benzenesulfonamide
CID 8190904
4-chloro-2-fluoro-N-(3-sulfamoylphenyl)benzenesulfonamide
CID 8190924
3-chloro-N-[3-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8193041
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-2-fluorobenzenesulfonamide
CID 8193054

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide (CID 4833337) is 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is HUYDACNMNDWUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O4S2/c17-14-10-13(6-7-15(14)18)26(22,23)20-11-3-1-4-12(9-11)27(24,25)21-16-5-2-8-19-16/h1,3-4,6-7,9-10,20H,2,5,8H2,(H,19,21).
What are the key properties of 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 431.90 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4833337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).