N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

C20H27N5O3S — CID 86906378

IUPACN-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(c3nncn3C(C)C)C2)cc1
InChIInChI=1S/C20H27N5O3S/c1-15(2)25-14-22-23-20(25)17-5-4-12-24(13-17)19(26)11-8-16-6-9-18(10-7-16)29(27,28)21-3/h6-11,14-15,17,21H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyMYZZHJYPKBUDNC-DHZHZOJOSA-N
MW417.54 g/mol
LogP2.19
Rot. Bonds6

About N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (PubChem CID 86906378) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
PubChem CID86906378
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(c3nncn3C(C)C)C2)cc1
InChIInChI=1S/C20H27N5O3S/c1-15(2)25-14-22-23-20(25)17-5-4-12-24(13-17)19(26)11-8-16-6-9-18(10-7-16)29(27,28)21-3/h6-11,14-15,17,21H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyMYZZHJYPKBUDNC-DHZHZOJOSA-N
XLogP2.19
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192805
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541262
[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 124682152
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
4-[2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 154838399
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (CID 86906378) is N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC(c3nncn3C(C)C)C2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The InChIKey is MYZZHJYPKBUDNC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15(2)25-14-22-23-20(25)17-5-4-12-24(13-17)19(26)11-8-16-6-9-18(10-7-16)29(27,28)21-3/h6-11,14-15,17,21H,4-5,12-13H2,1-3H3/b11-8+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide has a molecular weight of 417.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 86906378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).