3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C27H33N3O4S2 — CID 142776661

IUPAC3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCc1cccc(NC2CCN(S(=O)(=O)c3ccc(C(OC)c4cccc(C(N)=O)c4)s3)CC2)c1
InChIInChI=1S/C27H33N3O4S2/c1-3-6-19-7-4-10-23(17-19)29-22-13-15-30(16-14-22)36(32,33)25-12-11-24(35-25)26(34-2)20-8-5-9-21(18-20)27(28)31/h4-5,7-12,17-18,22,26,29H,3,6,13-16H2,1-2H3,(H2,28,31)
InChIKeyHWJIMYIKULDIOT-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.80
Rot. Bonds10

About 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 142776661) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID142776661
Molecular FormulaC27H33N3O4S2
Molecular Weight527.71 g/mol
Exact Mass527.19
IUPAC Name3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCc1cccc(NC2CCN(S(=O)(=O)c3ccc(C(OC)c4cccc(C(N)=O)c4)s3)CC2)c1
InChIInChI=1S/C27H33N3O4S2/c1-3-6-19-7-4-10-23(17-19)29-22-13-15-30(16-14-22)36(32,33)25-12-11-24(35-25)26(34-2)20-8-5-9-21(18-20)27(28)31/h4-5,7-12,17-18,22,26,29H,3,6,13-16H2,1-2H3,(H2,28,31)
InChIKeyHWJIMYIKULDIOT-UHFFFAOYSA-N
XLogP4.80
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 142776661) is 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCc1cccc(NC2CCN(S(=O)(=O)c3ccc(C(OC)c4cccc(C(N)=O)c4)s3)CC2)c1.
What is the InChIKey of 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is HWJIMYIKULDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c1-3-6-19-7-4-10-23(17-19)29-22-13-15-30(16-14-22)36(32,33)25-12-11-24(35-25)26(34-2)20-8-5-9-21(18-20)27(28)31/h4-5,7-12,17-18,22,26,29H,3,6,13-16H2,1-2H3,(H2,28,31).
What are the key properties of 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 527.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy-[5-[4-(3-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 142776661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).