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

C22H24Cl2N2O3S — CID 76879503

IUPACN-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C22H24Cl2N2O3S/c1-16-4-8-19(9-5-16)30(28,29)25-14-18-3-2-12-26(15-18)22(27)11-7-17-6-10-20(23)21(24)13-17/h4-11,13,18,25H,2-3,12,14-15H2,1H3
InChIKeyFQRFIJDRAQQHSV-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.53
Rot. Bonds6

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

N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 76879503) has the molecular formula C22H24Cl2N2O3S and a molecular weight of 467.42 g/mol. Its IUPAC name is N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID76879503
Molecular FormulaC22H24Cl2N2O3S
Molecular Weight467.42 g/mol
Exact Mass466.09
IUPAC NameN-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C22H24Cl2N2O3S/c1-16-4-8-19(9-5-16)30(28,29)25-14-18-3-2-12-26(15-18)22(27)11-7-17-6-10-20(23)21(24)13-17/h4-11,13,18,25H,2-3,12,14-15H2,1H3
InChIKeyFQRFIJDRAQQHSV-UHFFFAOYSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 75935188
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 52859988
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 76879503) is N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is FQRFIJDRAQQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3S/c1-16-4-8-19(9-5-16)30(28,29)25-14-18-3-2-12-26(15-18)22(27)11-7-17-6-10-20(23)21(24)13-17/h4-11,13,18,25H,2-3,12,14-15H2,1H3.
What are the key properties of N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 467.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 76879503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).