N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide

C22H25ClN2O3S — CID 42992234

IUPACN-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O3S/c1-16-13-17(2)15-25(14-16)22(26)12-9-18-7-10-19(11-8-18)29(27,28)24-21-6-4-3-5-20(21)23/h3-12,16-17,24H,13-15H2,1-2H3/b12-9+
InChIKeyIKWLKCLXZDZGBE-FMIVXFBMSA-N
MW432.97 g/mol
LogP4.66
Rot. Bonds5

About N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide

N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 42992234) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID42992234
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O3S/c1-16-13-17(2)15-25(14-16)22(26)12-9-18-7-10-19(11-8-18)29(27,28)24-21-6-4-3-5-20(21)23/h3-12,16-17,24H,13-15H2,1-2H3/b12-9+
InChIKeyIKWLKCLXZDZGBE-FMIVXFBMSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.66
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-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
CID 56571495
N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 24504556
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 46533187
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
N-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 2336837
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide (CID 42992234) is N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide is CC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is IKWLKCLXZDZGBE-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-16-13-17(2)15-25(14-16)22(26)12-9-18-7-10-19(11-8-18)29(27,28)24-21-6-4-3-5-20(21)23/h3-12,16-17,24H,13-15H2,1-2H3/b12-9+.
What are the key properties of N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 42992234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).