4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide

C26H28N4O4S — CID 71449439

IUPAC4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)CC1
InChIInChI=1S/C26H28N4O4S/c1-2-25(31)29-22-12-16-30(17-13-22)35(33,34)23-9-7-21(8-10-23)26(32)28-15-11-19-5-6-20-4-3-14-27-24(20)18-19/h2-10,14,18,22H,1,11-13,15-17H2,(H,28,32)(H,29,31)
InChIKeyWPWLMDOGOGQWPY-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.66
Rot. Bonds8

About 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide

4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide (PubChem CID 71449439) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide.

Molecular Properties

Compound Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
PubChem CID71449439
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)CC1
InChIInChI=1S/C26H28N4O4S/c1-2-25(31)29-22-12-16-30(17-13-22)35(33,34)23-9-7-21(8-10-23)26(32)28-15-11-19-5-6-20-4-3-14-27-24(20)18-19/h2-10,14,18,22H,1,11-13,15-17H2,(H,28,32)(H,29,31)
InChIKeyWPWLMDOGOGQWPY-UHFFFAOYSA-N
XLogP2.66
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The IUPAC name of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide (CID 71449439) is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide.
What is the SMILES notation for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The canonical SMILES for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)CC1.
What is the InChIKey of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
The InChIKey is WPWLMDOGOGQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-2-25(31)29-22-12-16-30(17-13-22)35(33,34)23-9-7-21(8-10-23)26(32)28-15-11-19-5-6-20-4-3-14-27-24(20)18-19/h2-10,14,18,22H,1,11-13,15-17H2,(H,28,32)(H,29,31).
What are the key properties of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide?
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide has a molecular weight of 492.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide is sourced from PubChem (CID 71449439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).