N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide

C13H23F2N3O2S — CID 115409245

IUPACN-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(F)F)cn1CCC
InChIInChI=1S/C13H23F2N3O2S/c1-3-5-16-8-11-7-12(10-18(11)6-4-2)21(19,20)17-9-13(14)15/h7,10,13,16-17H,3-6,8-9H2,1-2H3
InChIKeyFQWYOFGBULYOKI-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.94
Rot. Bonds10

About N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide

N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 115409245) has the molecular formula C13H23F2N3O2S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
PubChem CID115409245
Molecular FormulaC13H23F2N3O2S
Molecular Weight323.41 g/mol
Exact Mass323.15
IUPAC NameN-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(F)F)cn1CCC
InChIInChI=1S/C13H23F2N3O2S/c1-3-5-16-8-11-7-12(10-18(11)6-4-2)21(19,20)17-9-13(14)15/h7,10,13,16-17H,3-6,8-9H2,1-2H3
InChIKeyFQWYOFGBULYOKI-UHFFFAOYSA-N
XLogP1.94
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106063787
1-ethyl-N-(2-methoxypropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 102701589
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
N-(2-methoxypropyl)-5-(methylaminomethyl)-1-propylpyrrole-3-sulfonamide
CID 102701585
N-(2-ethoxypropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106078809
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106064827
N-(3-methoxy-2-methylpropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106050793
1-cyclopropyl-N-(2,2-difluoroethyl)-5-(ethylaminomethyl)pyrrole-3-sulfonamide
CID 115409146
1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106079700
1-ethyl-N-(2-methylbutan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106031460
5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)-1-propylpyrrole-3-sulfonamide
CID 106077560
1-methyl-N-(4-methylpentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106017012

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (CID 115409245) is N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCC(F)F)cn1CCC.
What is the InChIKey of N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is FQWYOFGBULYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2S/c1-3-5-16-8-11-7-12(10-18(11)6-4-2)21(19,20)17-9-13(14)15/h7,10,13,16-17H,3-6,8-9H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 323.41 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 115409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).