N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

C23H26F2N2O4S — CID 75935188

IUPACN-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccccc3OC(F)F)C2)cc1
InChIInChI=1S/C23H26F2N2O4S/c1-17-8-11-20(12-9-17)32(29,30)26-15-18-5-4-14-27(16-18)22(28)13-10-19-6-2-3-7-21(19)31-23(24)25/h2-3,6-13,18,23,26H,4-5,14-16H2,1H3
InChIKeyBRBJSIGPIKJNCT-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.83
Rot. Bonds8

About N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 75935188) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID75935188
Molecular FormulaC23H26F2N2O4S
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC NameN-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccccc3OC(F)F)C2)cc1
InChIInChI=1S/C23H26F2N2O4S/c1-17-8-11-20(12-9-17)32(29,30)26-15-18-5-4-14-27(16-18)22(28)13-10-19-6-2-3-7-21(19)31-23(24)25/h2-3,6-13,18,23,26H,4-5,14-16H2,1H3
InChIKeyBRBJSIGPIKJNCT-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.83
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-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 76879503
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 52859988
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 75935188) is N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccccc3OC(F)F)C2)cc1.
What is the InChIKey of N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BRBJSIGPIKJNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-17-8-11-20(12-9-17)32(29,30)26-15-18-5-4-14-27(16-18)22(28)13-10-19-6-2-3-7-21(19)31-23(24)25/h2-3,6-13,18,23,26H,4-5,14-16H2,1H3.
What are the key properties of N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 75935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).