N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

C14H18FN3O2S — CID 106000327

IUPACN-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)c2cccc(F)c2)c[nH]1
InChIInChI=1S/C14H18FN3O2S/c1-10(11-4-3-5-12(15)6-11)18-21(19,20)14-7-13(8-16-2)17-9-14/h3-7,9-10,16-18H,8H2,1-2H3
InChIKeyZXZFRSAXKKQSHW-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.91
Rot. Bonds6

About N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106000327) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
PubChem CID106000327
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)c2cccc(F)c2)c[nH]1
InChIInChI=1S/C14H18FN3O2S/c1-10(11-4-3-5-12(15)6-11)18-21(19,20)14-7-13(8-16-2)17-9-14/h3-7,9-10,16-18H,8H2,1-2H3
InChIKeyZXZFRSAXKKQSHW-UHFFFAOYSA-N
XLogP1.91
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(methylaminomethyl)-N-(1-pyridin-3-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106021006
5-(methylaminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-pyrrole-3-sulfonamide
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5-(methylaminomethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106050171
N-(1-cyclobutylethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 114142335
N-[(1R)-1-(3-fluorophenyl)ethyl]propane-2-sulfonamide
CID 81366537
1-chloro-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 63666225
1-bromo-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 83086983
1-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 107858740
N-[1-(4-aminophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 43297947
N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
CID 43593641
3,5-difluoro-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 51278324
3-[1-[(4-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 51249256

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (CID 106000327) is N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)NC(C)c2cccc(F)c2)c[nH]1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is ZXZFRSAXKKQSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-10(11-4-3-5-12(15)6-11)18-21(19,20)14-7-13(8-16-2)17-9-14/h3-7,9-10,16-18H,8H2,1-2H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 311.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106000327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).