5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide

C24H28FN3O2S2 — CID 44523787

IUPAC5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)s1
InChIInChI=1S/C24H28FN3O2S2/c25-22-8-6-19(7-9-22)17-26-18-20-4-3-5-21(16-20)23-10-11-24(31-23)32(29,30)27-12-15-28-13-1-2-14-28/h3-11,16,26-27H,1-2,12-15,17-18H2
InChIKeyAODQQBQPNZBYRU-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.22
Rot. Bonds10

About 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide

5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide (PubChem CID 44523787) has the molecular formula C24H28FN3O2S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
PubChem CID44523787
Molecular FormulaC24H28FN3O2S2
Molecular Weight473.64 g/mol
Exact Mass473.16
IUPAC Name5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)s1
InChIInChI=1S/C24H28FN3O2S2/c25-22-8-6-19(7-9-22)17-26-18-20-4-3-5-21(16-20)23-10-11-24(31-23)32(29,30)27-12-15-28-13-1-2-14-28/h3-11,16,26-27H,1-2,12-15,17-18H2
InChIKeyAODQQBQPNZBYRU-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 44523808
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
N-hydroxy-5-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]thiophene-2-carboxamide
CID 58924448
N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101529
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523757
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523825
2-chloro-4-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206367
N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 91007223

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide (CID 44523787) is 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)s1.
What is the InChIKey of 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?
The InChIKey is AODQQBQPNZBYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S2/c25-22-8-6-19(7-9-22)17-26-18-20-4-3-5-21(16-20)23-10-11-24(31-23)32(29,30)27-12-15-28-13-1-2-14-28/h3-11,16,26-27H,1-2,12-15,17-18H2.
What are the key properties of 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?
5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide has a molecular weight of 473.64 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 44523787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).