N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C26H27N3O4S — CID 71460263

IUPACN-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C26H27N3O4S/c1-2-25(30)28-22-14-16-29(17-15-22)34(32,33)23-12-10-20(11-13-23)26(31)27-18-21-8-5-7-19-6-3-4-9-24(19)21/h2-13,22H,1,14-18H2,(H,27,31)(H,28,30)
InChIKeyUQQYGFVSKQCXSS-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.23
Rot. Bonds7

About N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71460263) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71460263
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C26H27N3O4S/c1-2-25(30)28-22-14-16-29(17-15-22)34(32,33)23-12-10-20(11-13-23)26(31)27-18-21-8-5-7-19-6-3-4-9-24(19)21/h2-13,22H,1,14-18H2,(H,27,31)(H,28,30)
InChIKeyUQQYGFVSKQCXSS-UHFFFAOYSA-N
XLogP3.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.23
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 N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71460263) is N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is UQQYGFVSKQCXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-2-25(30)28-22-14-16-29(17-15-22)34(32,33)23-12-10-20(11-13-23)26(31)27-18-21-8-5-7-19-6-3-4-9-24(19)21/h2-13,22H,1,14-18H2,(H,27,31)(H,28,30).
What are the key properties of N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 477.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71460263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).