5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C26H29F4N3O4S2 — CID 44523808

IUPAC5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C24H28FN3O2S2.C2HF3O2/c25-22-9-5-20(6-10-22)18-26-17-19-3-7-21(8-4-19)23-11-12-24(31-23)32(29,30)27-13-16-28-14-1-2-15-28;3-2(4,5)1(6)7/h3-12,26-27H,1-2,13-18H2;(H,6,7)
InChIKeyJYVLTVNSHZTLLH-UHFFFAOYSA-N
MW587.66 g/mol
LogP4.85
Rot. Bonds10

About 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523808) has the molecular formula C26H29F4N3O4S2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523808
Molecular FormulaC26H29F4N3O4S2
Molecular Weight587.66 g/mol
Exact Mass587.15
IUPAC Name5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C24H28FN3O2S2.C2HF3O2/c25-22-9-5-20(6-10-22)18-26-17-19-3-7-21(8-4-19)23-11-12-24(31-23)32(29,30)27-13-16-28-14-1-2-15-28;3-2(4,5)1(6)7/h3-12,26-27H,1-2,13-18H2;(H,6,7)
InChIKeyJYVLTVNSHZTLLH-UHFFFAOYSA-N
XLogP4.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523787
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523722
2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523832
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101529
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
5-(4-acetylphenyl)-N-benzylthiophene-2-sulfonamide
CID 53467494
5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44524063
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
N-hydroxy-5-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]thiophene-2-carboxamide
CID 58924448

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 44523808) is 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)s1.
What is the InChIKey of 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JYVLTVNSHZTLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S2.C2HF3O2/c25-22-9-5-20(6-10-22)18-26-17-19-3-7-21(8-4-19)23-11-12-24(31-23)32(29,30)27-13-16-28-14-1-2-15-28;3-2(4,5)1(6)7/h3-12,26-27H,1-2,13-18H2;(H,6,7).
What are the key properties of 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.66 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).