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

C27H29N3O4S — CID 71456567

IUPACN-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-2-26(31)29-24-14-17-30(18-15-24)35(33,34)25-11-9-22(10-12-25)27(32)28-16-13-20-7-8-21-5-3-4-6-23(21)19-20/h2-12,19,24H,1,13-18H2,(H,28,32)(H,29,31)
InChIKeyPBTLYMBJIVKOOA-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.27
Rot. Bonds8

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

N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71456567) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71456567
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-2-26(31)29-24-14-17-30(18-15-24)35(33,34)25-11-9-22(10-12-25)27(32)28-16-13-20-7-8-21-5-3-4-6-23(21)19-20/h2-12,19,24H,1,13-18H2,(H,28,32)(H,29,31)
InChIKeyPBTLYMBJIVKOOA-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.27
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-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71456567) is N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)CC1.
What is the InChIKey of N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is PBTLYMBJIVKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-26(31)29-24-14-17-30(18-15-24)35(33,34)25-11-9-22(10-12-25)27(32)28-16-13-20-7-8-21-5-3-4-6-23(21)19-20/h2-12,19,24H,1,13-18H2,(H,28,32)(H,29,31).
What are the key properties of N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71456567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).