N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide

C16H17FN3O4S2+ — CID 7594385

IUPACN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
SMILESO=S(=O)(NC1=[NH+]CCC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3O4S2/c17-12-6-8-14(9-7-12)25(21,22)19-13-3-1-4-15(11-13)26(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20)/p+1
InChIKeyDFCBYQKJUAWLJT-UHFFFAOYSA-O
MW398.46 g/mol
LogP0.18
Rot. Bonds5

About N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide

N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 7594385) has the molecular formula C16H17FN3O4S2+ and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
PubChem CID7594385
Molecular FormulaC16H17FN3O4S2+
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
SMILESO=S(=O)(NC1=[NH+]CCC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3O4S2/c17-12-6-8-14(9-7-12)25(21,22)19-13-3-1-4-15(11-13)26(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20)/p+1
InChIKeyDFCBYQKJUAWLJT-UHFFFAOYSA-O
XLogP0.18
TPSA106.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide (CID 7594385) is N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide is O=S(=O)(NC1=[NH+]CCC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is DFCBYQKJUAWLJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN3O4S2/c17-12-6-8-14(9-7-12)25(21,22)19-13-3-1-4-15(11-13)26(23,24)20-16-5-2-10-18-16/h1,3-4,6-9,11,19H,2,5,10H2,(H,18,20)/p+1.
What are the key properties of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 398.46 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 7594385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).