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

C16H16FN3O4S2 — CID 4868712

IUPACN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)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)
InChIKeyDFCBYQKJUAWLJT-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.10
Rot. Bonds5

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

N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 4868712) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
PubChem CID4868712
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)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)
InChIKeyDFCBYQKJUAWLJT-UHFFFAOYSA-N
XLogP2.10
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide (CID 4868712) is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide is O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is DFCBYQKJUAWLJT-UHFFFAOYSA-N. 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).
What are the key properties of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide?
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 397.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 4868712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).