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

C17H16F3N3O4S2 — CID 75413498

IUPACN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-3-1-4-15(11-12)29(26,27)22-13-6-8-14(9-7-13)28(24,25)23-16-5-2-10-21-16/h1,3-4,6-9,11,22H,2,5,10H2,(H,21,23)
InChIKeyCZVBJKDJUCSEAW-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.98
Rot. Bonds5

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

N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 75413498) has the molecular formula C17H16F3N3O4S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID75413498
Molecular FormulaC17H16F3N3O4S2
Molecular Weight447.46 g/mol
Exact Mass447.05
IUPAC NameN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-3-1-4-15(11-12)29(26,27)22-13-6-8-14(9-7-13)28(24,25)23-16-5-2-10-21-16/h1,3-4,6-9,11,22H,2,5,10H2,(H,21,23)
InChIKeyCZVBJKDJUCSEAW-UHFFFAOYSA-N
XLogP2.98
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 75413498) is N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1=NCCC1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CZVBJKDJUCSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-3-1-4-15(11-12)29(26,27)22-13-6-8-14(9-7-13)28(24,25)23-16-5-2-10-21-16/h1,3-4,6-9,11,22H,2,5,10H2,(H,21,23).
What are the key properties of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 447.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 75413498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).