(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide

C17H23N3O7S — CID 167787965

IUPAC(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NOCC(O)CO
InChIInChI=1S/C17H23N3O7S/c21-12-14(22)13-27-18-16(23)6-7-17(24)19-8-10-20(11-9-19)28(25,26)15-4-2-1-3-5-15/h1-7,14,21-22H,8-13H2,(H,18,23)/b7-6+
InChIKeyHFPRILKDXKTPHA-VOTSOKGWSA-N
MW413.45 g/mol
LogP-1.52
Rot. Bonds8

About (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide

(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide (PubChem CID 167787965) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide
PubChem CID167787965
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NOCC(O)CO
InChIInChI=1S/C17H23N3O7S/c21-12-14(22)13-27-18-16(23)6-7-17(24)19-8-10-20(11-9-19)28(25,26)15-4-2-1-3-5-15/h1-7,14,21-22H,8-13H2,(H,18,23)/b7-6+
InChIKeyHFPRILKDXKTPHA-VOTSOKGWSA-N
XLogP-1.52
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide
CID 167976175
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 2654587
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
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-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
4-(benzenesulfonyl)piperazine-1-carbothioamide
CID 2052028

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide?
The IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide (CID 167787965) is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide is O=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NOCC(O)CO.
What is the InChIKey of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide?
The InChIKey is HFPRILKDXKTPHA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23N3O7S/c21-12-14(22)13-27-18-16(23)6-7-17(24)19-8-10-20(11-9-19)28(25,26)15-4-2-1-3-5-15/h1-7,14,21-22H,8-13H2,(H,18,23)/b7-6+.
What are the key properties of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide?
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide has a molecular weight of 413.45 g/mol, XLogP of -1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide is sourced from PubChem (CID 167787965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).