2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H34F3N3O6S2 — CID 44523832

IUPAC2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccsc2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O4S2.C2HF3O2/c1-32-24-7-5-20(17-27-18-21-9-14-34-19-21)15-23(24)22-6-8-25(33-2)26(16-22)35(30,31)28-10-13-29-11-3-4-12-29;3-2(4,5)1(6)7/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3;(H,6,7)
InChIKeyLXCLPHHGFKRJLY-UHFFFAOYSA-N
MW629.72 g/mol
LogP4.73
Rot. Bonds12

About 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523832) has the molecular formula C28H34F3N3O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523832
Molecular FormulaC28H34F3N3O6S2
Molecular Weight629.72 g/mol
Exact Mass629.18
IUPAC Name2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccsc2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O4S2.C2HF3O2/c1-32-24-7-5-20(17-27-18-21-9-14-34-19-21)15-23(24)22-6-8-25(33-2)26(16-22)35(30,31)28-10-13-29-11-3-4-12-29;3-2(4,5)1(6)7/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3;(H,6,7)
InChIKeyLXCLPHHGFKRJLY-UHFFFAOYSA-N
XLogP4.73
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.72
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523832) is 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccsc2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LXCLPHHGFKRJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S2.C2HF3O2/c1-32-24-7-5-20(17-27-18-21-9-14-34-19-21)15-23(24)22-6-8-25(33-2)26(16-22)35(30,31)28-10-13-29-11-3-4-12-29;3-2(4,5)1(6)7/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.72 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).