N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide

C21H25N3O3S — CID 89237712

IUPACN-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(-c3ccccc3)nc2)C(C)C1
InChIInChI=1S/C21H25N3O3S/c1-4-21(25)23-18-12-15(2)24(16(3)13-18)28(26,27)19-10-11-20(22-14-19)17-8-6-5-7-9-17/h4-11,14-16,18H,1,12-13H2,2-3H3,(H,23,25)
InChIKeyQPPBZSSNIUFWHW-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.98
Rot. Bonds5

About N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide

N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide (PubChem CID 89237712) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
PubChem CID89237712
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(-c3ccccc3)nc2)C(C)C1
InChIInChI=1S/C21H25N3O3S/c1-4-21(25)23-18-12-15(2)24(16(3)13-18)28(26,27)19-10-11-20(22-14-19)17-8-6-5-7-9-17/h4-11,14-16,18H,1,12-13H2,2-3H3,(H,23,25)
InChIKeyQPPBZSSNIUFWHW-UHFFFAOYSA-N
XLogP2.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide (CID 89237712) is N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(-c3ccccc3)nc2)C(C)C1.
What is the InChIKey of N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is QPPBZSSNIUFWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-21(25)23-18-12-15(2)24(16(3)13-18)28(26,27)19-10-11-20(22-14-19)17-8-6-5-7-9-17/h4-11,14-16,18H,1,12-13H2,2-3H3,(H,23,25).
What are the key properties of N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide?
N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89237712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).