N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C24H29N3O4S — CID 89236684

IUPACN-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1C
InChIInChI=1S/C24H29N3O4S/c1-4-22(28)26-23-17(2)15-27(16-18(23)3)32(30,31)21-12-10-20(11-13-21)24(29)25-14-19-8-6-5-7-9-19/h4-13,17-18,23H,1,14-16H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyRJESATKQNMVMHT-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.56
Rot. Bonds7

About N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89236684) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89236684
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1C
InChIInChI=1S/C24H29N3O4S/c1-4-22(28)26-23-17(2)15-27(16-18(23)3)32(30,31)21-12-10-20(11-13-21)24(29)25-14-19-8-6-5-7-9-19/h4-13,17-18,23H,1,14-16H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyRJESATKQNMVMHT-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89237722
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89239193
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89236684) is N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1C.
What is the InChIKey of N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is RJESATKQNMVMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-22(28)26-23-17(2)15-27(16-18(23)3)32(30,31)21-12-10-20(11-13-21)24(29)25-14-19-8-6-5-7-9-19/h4-13,17-18,23H,1,14-16H2,2-3H3,(H,25,29)(H,26,28).
What are the key properties of N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).