N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide

C22H25N3O4S — CID 30297359

IUPACN-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-30(28,29)24-20-10-7-17(8-11-20)9-12-21(26)25-15-13-19(14-16-25)23-22(27)18-5-3-2-4-6-18/h2-12,19,24H,13-16H2,1H3,(H,23,27)/b12-9+
InChIKeyAIWSIGPUHSOKRV-FMIVXFBMSA-N
MW427.53 g/mol
LogP2.49
Rot. Bonds6

About N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide

N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide (PubChem CID 30297359) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
PubChem CID30297359
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-30(28,29)24-20-10-7-17(8-11-20)9-12-21(26)25-15-13-19(14-16-25)23-22(27)18-5-3-2-4-6-18/h2-12,19,24H,13-16H2,1H3,(H,23,27)/b12-9+
InChIKeyAIWSIGPUHSOKRV-FMIVXFBMSA-N
XLogP2.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.49
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-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(methanesulfonamido)benzamide
CID 108560513
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
4-[[4-(methanesulfonamido)benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 108560518
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
N-cyclopropyl-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide
CID 35554708
N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
CID 76860309
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
N-[1-[4-(methanesulfonamido)benzoyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108564764

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide (CID 30297359) is N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide?
The InChIKey is AIWSIGPUHSOKRV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-30(28,29)24-20-10-7-17(8-11-20)9-12-21(26)25-15-13-19(14-16-25)23-22(27)18-5-3-2-4-6-18/h2-12,19,24H,13-16H2,1H3,(H,23,27)/b12-9+.
What are the key properties of N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide?
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 30297359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).