5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide

C25H32N4O3S2 — CID 44523753

IUPAC5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide
SMILESCOc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)s1
InChIInChI=1S/C25H32N4O3S2/c1-29-15-11-21(12-16-29)27-18-19-6-7-23(32-2)22(17-19)24-8-9-25(33-24)34(30,31)28-14-10-20-5-3-4-13-26-20/h3-9,13,17,21,27-28H,10-12,14-16,18H2,1-2H3
InChIKeyMXXUKVSWTDEVOI-UHFFFAOYSA-N
MW500.69 g/mol
LogP3.52
Rot. Bonds10

About 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide

5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide (PubChem CID 44523753) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide
PubChem CID44523753
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC Name5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide
SMILESCOc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)s1
InChIInChI=1S/C25H32N4O3S2/c1-29-15-11-21(12-16-29)27-18-19-6-7-23(32-2)22(17-19)24-8-9-25(33-24)34(30,31)28-14-10-20-5-3-4-13-26-20/h3-9,13,17,21,27-28H,10-12,14-16,18H2,1-2H3
InChIKeyMXXUKVSWTDEVOI-UHFFFAOYSA-N
XLogP3.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide (CID 44523753) is 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide is COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)s1.
What is the InChIKey of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide?
The InChIKey is MXXUKVSWTDEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-29-15-11-21(12-16-29)27-18-19-6-7-23(32-2)22(17-19)24-8-9-25(33-24)34(30,31)28-14-10-20-5-3-4-13-26-20/h3-9,13,17,21,27-28H,10-12,14-16,18H2,1-2H3.
What are the key properties of 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide?
5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide has a molecular weight of 500.69 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 44523753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).