4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide

C26H33N3O4S — CID 89237221

IUPAC4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C26H33N3O4S/c1-5-25(30)27-23-17-19(2)29(20(3)18-23)34(32,33)24-13-11-22(12-14-24)26(31)28(4)16-15-21-9-7-6-8-10-21/h5-14,19-20,23H,1,15-18H2,2-4H3,(H,27,30)
InChIKeyCBAQTXQYGVMOSJ-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.23
Rot. Bonds8

About 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide

4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 89237221) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
PubChem CID89237221
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C26H33N3O4S/c1-5-25(30)27-23-17-19(2)29(20(3)18-23)34(32,33)24-13-11-22(12-14-24)26(31)28(4)16-15-21-9-7-6-8-10-21/h5-14,19-20,23H,1,15-18H2,2-4H3,(H,27,30)
InChIKeyCBAQTXQYGVMOSJ-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.23
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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Related Compounds

N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237712
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89239229
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide (CID 89237221) is 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)C(C)C1.
What is the InChIKey of 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide?
The InChIKey is CBAQTXQYGVMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-5-25(30)27-23-17-19(2)29(20(3)18-23)34(32,33)24-13-11-22(12-14-24)26(31)28(4)16-15-21-9-7-6-8-10-21/h5-14,19-20,23H,1,15-18H2,2-4H3,(H,27,30).
What are the key properties of 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide?
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 483.63 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 89237221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).