N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C24H29N3O4S — CID 89237355

IUPACN-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C24H29N3O4S/c1-4-23(28)26-21-14-17(2)27(18(3)15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-19-8-6-5-7-9-19/h4-13,17-18,21H,1,14-16H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyAVOSLONIDNPXRK-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.85
Rot. Bonds7

About N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89237355) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89237355
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)C(C)C1
InChIInChI=1S/C24H29N3O4S/c1-4-23(28)26-21-14-17(2)27(18(3)15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-19-8-6-5-7-9-19/h4-13,17-18,21H,1,14-16H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyAVOSLONIDNPXRK-UHFFFAOYSA-N
XLogP2.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.85
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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Related Compounds

4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237712
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
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 N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89237355) is N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)C(C)C1.
What is the InChIKey of N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is AVOSLONIDNPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-23(28)26-21-14-17(2)27(18(3)15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-19-8-6-5-7-9-19/h4-13,17-18,21H,1,14-16H2,2-3H3,(H,25,29)(H,26,28).
What are the key properties of N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).