4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C25H29N3O4S — CID 71449438

IUPAC4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCc4ccccc43)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-2-24(29)26-20-14-16-28(17-15-20)33(31,32)21-12-10-19(11-13-21)25(30)27-23-9-5-7-18-6-3-4-8-22(18)23/h2-4,6,8,10-13,20,23H,1,5,7,9,14-17H2,(H,26,29)(H,27,30)
InChIKeyKEUVKUJZDHVZEK-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.95
Rot. Bonds6

About 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 71449438) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID71449438
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCc4ccccc43)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-2-24(29)26-20-14-16-28(17-15-20)33(31,32)21-12-10-19(11-13-21)25(30)27-23-9-5-7-18-6-3-4-8-22(18)23/h2-4,6,8,10-13,20,23H,1,5,7,9,14-17H2,(H,26,29)(H,27,30)
InChIKeyKEUVKUJZDHVZEK-UHFFFAOYSA-N
XLogP2.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 71449438) is 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCc4ccccc43)cc2)CC1.
What is the InChIKey of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is KEUVKUJZDHVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-24(29)26-20-14-16-28(17-15-20)33(31,32)21-12-10-19(11-13-21)25(30)27-23-9-5-7-18-6-3-4-8-22(18)23/h2-4,6,8,10-13,20,23H,1,5,7,9,14-17H2,(H,26,29)(H,27,30).
What are the key properties of 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 467.59 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 71449438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).