N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

C27H33N3O4S3 — CID 68659155

IUPACN-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCCSc1ccc(CNC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc(OC)c4)s3)CC2)cc1
InChIInChI=1S/C27H33N3O4S3/c1-3-35-24-9-7-20(8-10-24)18-28-22-13-15-30(16-14-22)37(32,33)26-12-11-25(36-26)19-29-27(31)21-5-4-6-23(17-21)34-2/h4-12,17,22,28H,3,13-16,18-19H2,1-2H3,(H,29,31)
InChIKeyDVOAIIHBNXHFHN-UHFFFAOYSA-N
MW559.78 g/mol
LogP4.74
Rot. Bonds11

About N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (PubChem CID 68659155) has the molecular formula C27H33N3O4S3 and a molecular weight of 559.78 g/mol. Its IUPAC name is N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
PubChem CID68659155
Molecular FormulaC27H33N3O4S3
Molecular Weight559.78 g/mol
Exact Mass559.16
IUPAC NameN-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCCSc1ccc(CNC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc(OC)c4)s3)CC2)cc1
InChIInChI=1S/C27H33N3O4S3/c1-3-35-24-9-7-20(8-10-24)18-28-22-13-15-30(16-14-22)37(32,33)26-12-11-25(36-26)19-29-27(31)21-5-4-6-23(17-21)34-2/h4-12,17,22,28H,3,13-16,18-19H2,1-2H3,(H,29,31)
InChIKeyDVOAIIHBNXHFHN-UHFFFAOYSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.78
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
3-methoxy-N-[[5-[4-[[4-(2-methylpropyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[(4-propan-2-ylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161487004
3-methoxy-N-[2-[5-[4-[(4-propylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]ethyl]benzamide
CID 90967221
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659062
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
benzamide;N-[[5-[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 160839298
N-[[5-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-[[5-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-[(4-pentylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[(2,4,6-trimethylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 173123946

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (CID 68659155) is N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is CCSc1ccc(CNC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc(OC)c4)s3)CC2)cc1.
What is the InChIKey of N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is DVOAIIHBNXHFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S3/c1-3-35-24-9-7-20(8-10-24)18-28-22-13-15-30(16-14-22)37(32,33)26-12-11-25(36-26)19-29-27(31)21-5-4-6-23(17-21)34-2/h4-12,17,22,28H,3,13-16,18-19H2,1-2H3,(H,29,31).
What are the key properties of N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 559.78 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 68659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).