5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C26H31F3N4O5S2 — CID 44523762

IUPAC5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2cccnc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S2.C2HF3O2/c1-28-12-9-20(10-13-28)26-16-18-5-6-22(31-2)21(14-18)23-7-8-24(32-23)33(29,30)27-17-19-4-3-11-25-15-19;3-2(4,5)1(6)7/h3-8,11,14-15,20,26-27H,9-10,12-13,16-17H2,1-2H3;(H,6,7)
InChIKeyCQCSDEUMPMGUPU-UHFFFAOYSA-N
MW600.69 g/mol
LogP4.11
Rot. Bonds9

About 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523762) has the molecular formula C26H31F3N4O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523762
Molecular FormulaC26H31F3N4O5S2
Molecular Weight600.69 g/mol
Exact Mass600.17
IUPAC Name5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2cccnc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S2.C2HF3O2/c1-28-12-9-20(10-13-28)26-16-18-5-6-22(31-2)21(14-18)23-7-8-24(32-23)33(29,30)27-17-19-4-3-11-25-15-19;3-2(4,5)1(6)7/h3-8,11,14-15,20,26-27H,9-10,12-13,16-17H2,1-2H3;(H,6,7)
InChIKeyCQCSDEUMPMGUPU-UHFFFAOYSA-N
XLogP4.11
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 44523762) is 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2cccnc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CQCSDEUMPMGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2.C2HF3O2/c1-28-12-9-20(10-13-28)26-16-18-5-6-22(31-2)21(14-18)23-7-8-24(32-23)33(29,30)27-17-19-4-3-11-25-15-19;3-2(4,5)1(6)7/h3-8,11,14-15,20,26-27H,9-10,12-13,16-17H2,1-2H3;(H,6,7).
What are the key properties of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.69 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).