(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide

C19H21N5O4S — CID 167976175

IUPAC(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ncccn1
InChIInChI=1S/C19H21N5O4S/c25-18(22-15-17-20-9-4-10-21-17)7-8-19(26)23-11-13-24(14-12-23)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2,(H,22,25)/b8-7+
InChIKeyCDBIHLQSGZLULR-BQYQJAHWSA-N
MW415.48 g/mol
LogP0.18
Rot. Bonds6

About (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide

(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide (PubChem CID 167976175) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide
PubChem CID167976175
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ncccn1
InChIInChI=1S/C19H21N5O4S/c25-18(22-15-17-20-9-4-10-21-17)7-8-19(26)23-11-13-24(14-12-23)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2,(H,22,25)/b8-7+
InChIKeyCDBIHLQSGZLULR-BQYQJAHWSA-N
XLogP0.18
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.18
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

(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
CID 9340890
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide
CID 167787965
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 154870943
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide (CID 167976175) is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide is O=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ncccn1.
What is the InChIKey of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The InChIKey is CDBIHLQSGZLULR-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21N5O4S/c25-18(22-15-17-20-9-4-10-21-17)7-8-19(26)23-11-13-24(14-12-23)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2,(H,22,25)/b8-7+.
What are the key properties of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide?
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide has a molecular weight of 415.48 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 167976175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).